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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP2=FULL/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 3151 2992   33 A1   2959  
2 A1 3102 2945   15 A1   2930  
3 A1 1573 1493   20 A1   1473  
4 A1 1516 1440   -21 A1   1461  
5 A1 1399 1328   -14 A1   1342  
6 A1 1073 1019   -115 A1   1134  
7 A1 952 904   -114 A1   1018  
8 A1 811 770   -138 A1   908  
9 A2 3137 2979   -21 A2   3000  
10 A2 1259 1196   -87 A2   1283  
11 A2 1192 1132   -53 A2   1185  
12 A2 847 804   -182 A2   986  
13 B1 3204 3042   35 B1   3007  
14 B1 3135 2977   37 B1   2940  
15 B1 1220 1158   -67 B1   1225  
16 B1 1164 1106   -36 B1   1142  
17 B1 777 738   -98 B1   836  
18 B1 74i 70i   -160 B1   90  
19 B2 3095 2938   -28 B2   2966  
20 B2 1545 1466   -42 B2   1508  
21 B2 1337 1269   -189 B2   1458  
22 B2 1272 1208   -155 B2   1363  
23 B2 1067 1013   -215 B2   1228  
24 B2 974 925   -11 B2   936  
The calculated vibrational frequencies were scaled by 0.9494

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.