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

MP3/6-31G*

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' 3162 2968   -33 A'   3001  
2 A' 3153 2960   25 A'   2935  
3 A' 2011 1887   5 A'   1882  
4 A' 1588 1490   15 A'   1475  
5 A' 1521 1427   0 A'   1427  
6 A' 1402 1316   -3 A'   1319  
7 A' 1275 1197   -2 A'   1199  
8 A' 1178 1105   12 A'   1093  
9 A' 1056 991   -14 A'   1005  
10 A' 1014 952   28 A'   924  
11 A' 933 876   -15 A'   891  
12 A' 778 730   -16 A'   746  
13 A' 511 479   -34 A'   513  
14 A" 3226 3028   -0 A"   3028  
15 A" 3212 3015   15 A"   3000  
16 A" 1236 1161   -23 A"   1184  
17 A" 1194 1120   -19 A"   1139  
18 A" 1099 1031   -15 A"   1046  
19 A" 828 777   -13 A"   790  
20 A" 530 497   7 A"   490  
21 A" 178 167   54 A"   113  
The calculated vibrational frequencies were scaled by 0.9386

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.