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

MP2=FULL/6-311G*

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' 3143 2976   -25 A'   3001  
2 A' 3137 2971   36 A'   2935  
3 A' 1926 1824   -58 A'   1882  
4 A' 1565 1482   7 A'   1475  
5 A' 1498 1419   -8 A'   1427  
6 A' 1375 1302   -17 A'   1319  
7 A' 1245 1179   -20 A'   1199  
8 A' 1127 1068   -25 A'   1093  
9 A' 1047 992   -13 A'   1005  
10 A' 979 927   3 A'   924  
11 A' 915 867   -24 A'   891  
12 A' 759 719   -27 A'   746  
13 A' 503 476   -37 A'   513  
14 A" 3219 3049   21 A"   3028  
15 A" 3205 3035   35 A"   3000  
16 A" 1230 1165   -19 A"   1184  
17 A" 1190 1127   -12 A"   1139  
18 A" 1079 1022   -24 A"   1046  
19 A" 816 773   -17 A"   790  
20 A" 523 495   5 A"   490  
21 A" 172 163   50 A"   113  
The calculated vibrational frequencies were scaled by 0.9471

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.