return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

HSEh1PBE/6-31+G**

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' 3126 2985   -16 A'   3001  
2 A' 3116 2975   40 A'   2935  
3 A' 1952 1864   -18 A'   1882  
4 A' 1528 1459   -16 A'   1475  
5 A' 1457 1391   -36 A'   1427  
6 A' 1361 1299   -20 A'   1319  
7 A' 1234 1178   -21 A'   1199  
8 A' 1145 1093   -0 A'   1093  
9 A' 1040 993   -12 A'   1005  
10 A' 984 939   15 A'   924  
11 A' 916 874   -17 A'   891  
12 A' 762 727   -19 A'   746  
13 A' 498 476   -37 A'   513  
14 A" 3194 3050   22 A"   3028  
15 A" 3179 3035   35 A"   3000  
16 A" 1204 1150   -34 A"   1184  
17 A" 1165 1112   -27 A"   1139  
18 A" 1067 1019   -27 A"   1046  
19 A" 804 768   -22 A"   790  
20 A" 520 496   6 A"   490  
21 A" 183 175   62 A"   113  
The calculated vibrational frequencies were scaled by 0.9548

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.