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 C3H6O (Oxetane)

CCSD(T)/cc-pVDZ

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 3091 3026   67 A1   2959  
2 A1 3038 2973   43 A1   2930  
3 A1 1537 1505   32 A1   1473  
4 A1 1478 1446   -15 A1   1461  
5 A1 1382 1353   11 A1   1342  
6 A1 1055 1033   -101 A1   1134  
7 A1 940 920   -98 A1   1018  
8 A1 824 806   -102 A1   908  
9 A2 3080 3015   15 A2   3000  
10 A2 1225 1199   -84 A2   1283  
11 A2 1164 1139   -46 A2   1185  
12 A2 832 814   -172 A2   986  
13 B1 3153 3087   80 B1   3007  
14 B1 3079 3014   74 B1   2940  
15 B1 1186 1161   -64 B1   1225  
16 B1 1144 1120   -22 B1   1142  
17 B1 756 740   -96 B1   836  
18 B1 34i 34i   -123 B1   90  
19 B2 3028 2964   -2 B2   2966  
20 B2 1507 1475   -33 B2   1508  
21 B2 1307 1280   -178 B2   1458  
22 B2 1256 1230   -133 B2   1363  
23 B2 1054 1031   -197 B2   1228  
24 B2 951 931   -5 B2   936  
The calculated vibrational frequencies were scaled by 0.9788

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.