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

PBEPBE/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' 3042 2999   -2 A'   3001  
2 A' 3027 2983   48 A'   2935  
3 A' 1892 1864   -18 A'   1882  
4 A' 1499 1477   2 A'   1475  
5 A' 1434 1413   -14 A'   1427  
6 A' 1309 1290   -29 A'   1319  
7 A' 1189 1172   -27 A'   1199  
8 A' 1078 1063   -30 A'   1093  
9 A' 1006 992   -13 A'   1005  
10 A' 913 900   -24 A'   924  
11 A' 877 864   -27 A'   891  
12 A' 728 718   -28 A'   746  
13 A' 474 467   -46 A'   513  
14 A" 3103 3058   30 A"   3028  
15 A" 3083 3038   38 A"   3000  
16 A" 1172 1156   -28 A"   1184  
17 A" 1124 1108   -31 A"   1139  
18 A" 1031 1017   -29 A"   1046  
19 A" 786 775   -15 A"   790  
20 A" 498 491   1 A"   490  
21 A" 181 178   65 A"   113  
The calculated vibrational frequencies were scaled by 0.9857

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.