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Compare vibrational frequencies in CCCBDB for S2N2 (Disulfur dinitride)

mPW1PW91/6-31G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 793 750   -163 Ag   913  
2 Ag 549 520   -112 Ag   632  
3 B1u 610 577   -78 B1u   656 renumbered. Was B2U
4 B2u 576 545   -245 B2u   790 renumbered. Was B3U
5 B3g 832 788   -110 B3g   898 renumbered. Was B1g
6 B3u 329 312   -162 B3u   474 renumbered. Was B1U
The calculated vibrational frequencies were scaled by 0.9466

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.