Why do music key signatures work? Is there science behind why music scales sound good only with the correct notes?

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Yes.

Ideally, wavelengths that are an exact fraction or multiple of another wavelength, sound good together. Such as double wavelength, 1/3, 4/5, etc. Wavelength is the inverse of frequency, and music notes are usually specified by frequency.

Doubling or halving a frequency gives the next octave up or down, respectively. For example, the note A above middle C is defined to be 440 Hz (a Hertz is one cycle per second, so 440 Hz means the vibrating object [a string, etc] is vibrating 440x per second). So the next A above, is double frequency (880) with the next A below, being half frequency (220).

Since using exact fractions doesn’t give us evenly-spaced notes on the scale, it was decided to use “equal temperament” which means the ratio between any two consecutive notes would be the same. It turns out that using the 12th root of 2 as that ratio will give us 12 equally spaced notes.

So with A being 440, A♯ (not #) or B♭ (not b) is approximately 466.2 Hz, B is approximately 493.9 Hz, C is approximately 523.3 Hz, C♯/D♭ is approximately 554.4 Hz, etc.

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