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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP3/cc-pVTZ

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 A1 3140 2967   8 A1   2959  
2 A1 3093 2922   -8 A1   2930  
3 A1 1574 1487   14 A1   1473  
4 A1 1515 1432   -29 A1   1461  
5 A1 1412 1334   -8 A1   1342  
6 A1 1081 1021   -113 A1   1134  
7 A1 968 915   -103 A1   1018  
8 A1 835 789   -119 A1   908  
9 A2 3135 2962   -38 A2   3000  
10 A2 1255 1186   -97 A2   1283  
11 A2 1193 1127   -58 A2   1185  
12 A2 845 798   -188 A2   986  
13 B1 3199 3022   15 B1   3007  
14 B1 3134 2961   21 B1   2940  
15 B1 1225 1158   -67 B1   1225  
16 B1 1176 1111   -31 B1   1142  
17 B1 775 732   -104 B1   836  
18 B1 39 37   -53 B1   90  
19 B2 3085 2914   -52 B2   2966  
20 B2 1545 1459   -49 B2   1508  
21 B2 1343 1269   -189 B2   1458  
22 B2 1280 1210   -153 B2   1363  
23 B2 1095 1034   -194 B2   1228  
24 B2 962 909   -27 B2   936  
The calculated vibrational frequencies were scaled by 0.9447

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.