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

MP2/LANL2DZ

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' 3119 3003   2 A'   3001  
2 A' 3091 2977   42 A'   2935  
3 A' 1740 1676   -206 A'   1882  
4 A' 1544 1487   12 A'   1475  
5 A' 1505 1450   23 A'   1427  
6 A' 1314 1266   -53 A'   1319  
7 A' 1269 1223   24 A'   1199  
8 A' 993 956   -137 A'   1093  
9 A' 979 943   -62 A'   1005  
10 A' 847 816   -108 A'   924  
11 A' 828 798   -93 A'   891  
12 A' 693 667   -79 A'   746  
13 A' 457 440   -73 A'   513  
14 A" 3213 3095   67 A"   3028  
15 A" 3172 3055   55 A"   3000  
16 A" 1221 1176   -8 A"   1184  
17 A" 1100 1060   -79 A"   1139  
18 A" 1070 1030   -16 A"   1046  
19 A" 828 798   8 A"   790  
20 A" 494 475   -15 A"   490  
21 A" 169 162   49 A"   113  
The calculated vibrational frequencies were scaled by 0.9631

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.