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Compare vibrational frequencies in CCCBDB for C3H6 (Cyclopropane)

TPSSh/STO-3G

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 A1' 3413 3413   375 A1'   3038  
2 A1' 1661 1661   182 A1'   1479  
3 A1' 1317 1317   129 A1'   1188  
4 A1" 1258 1258   132 A1"   1126  
5 A2' 1198 1198   128 A2'   1070  
6 A2" 3559 3559   456 A2"   3103  
7 A2" 885 885   31 A2"   854  
8 E' 3401 3401   376 E'   3025  
9 E' 1611 1611   173 E'   1438  
10 E' 1218 1218   189 E'   1029  
11 E' 1004 1004   138 E'   866  
12 E" 3550 3550   468 E"   3082  
13 E" 1306 1306   118 E"   1188  
14 E" 802 802   63 E"   739  
The calculated vibrational frequencies were scaled by 1

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.