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Compare vibrational frequencies in CCCBDB for C3H4O2 (β–Propiolactone)

CCD/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 A' 3138 2970   -31 A'   3001  
2 A' 3129 2961   26 A'   2935  
3 A' 1998 1891   9 A'   1882  
4 A' 1580 1496   21 A'   1475  
5 A' 1515 1434   7 A'   1427  
6 A' 1395 1320   1 A'   1319  
7 A' 1274 1206   7 A'   1199  
8 A' 1171 1108   15 A'   1093  
9 A' 1052 996   -9 A'   1005  
10 A' 1009 955   31 A'   924  
11 A' 929 880   -11 A'   891  
12 A' 773 731   -15 A'   746  
13 A' 508 481   -32 A'   513  
14 A" 3202 3030   2 A"   3028  
15 A" 3187 3017   17 A"   3000  
16 A" 1233 1167   -17 A"   1184  
17 A" 1188 1124   -15 A"   1139  
18 A" 1096 1037   -9 A"   1046  
19 A" 826 782   -8 A"   790  
20 A" 528 500   10 A"   490  
21 A" 177 168   55 A"   113  
The calculated vibrational frequencies were scaled by 0.9465

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.