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Compare vibrational frequencies in CCCBDB for S2N2 (Disulfur dinitride)

BLYP/3-21G

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 705 701   -212 Ag   913  
2 Ag 476 473   -159 Ag   632  
3 B1u 526 524   -132 B1u   656 renumbered. Was B2U
4 B2u 523 520   -270 B2u   790 renumbered. Was B3U
5 B3g 739 735   -163 B3g   898 renumbered. Was B1g
6 B3u 288 287   -187 B3u   474 renumbered. Was B1U
The calculated vibrational frequencies were scaled by 0.9945

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.