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

QCISD/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' 3170 2984   -17 A'   3001  
2 A' 3158 2973   38 A'   2935  
3 A' 1958 1843   -39 A'   1882  
4 A' 1584 1491   16 A'   1475  
5 A' 1519 1430   3 A'   1427  
6 A' 1390 1308   -11 A'   1319  
7 A' 1274 1199   0 A'   1199  
8 A' 1152 1084   -9 A'   1093  
9 A' 1043 982   -23 A'   1005  
10 A' 981 923   -1 A'   924  
11 A' 920 866   -25 A'   891  
12 A' 762 717   -29 A'   746  
13 A' 498 469   -44 A'   513  
14 A" 3237 3047   19 A"   3028  
15 A" 3220 3031   31 A"   3000  
16 A" 1236 1164   -20 A"   1184  
17 A" 1184 1114   -25 A"   1139  
18 A" 1089 1025   -21 A"   1046  
19 A" 822 774   -16 A"   790  
20 A" 520 489   -1 A"   490  
21 A" 174 164   51 A"   113  
The calculated vibrational frequencies were scaled by 0.9414

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.