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 C4H6 (Cyclobutene)

DREIDING

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 3023 2829   -231 A1   3060  
2 A1 2970 2780   -155 A1   2935  
3 A1 1768 1654   84 A1   1570  
4 A1 1740 1629   179 A1   1450  
5 A1 1300 1216   -60 A1   1276  
6 A1 1205 1128   -58 A1   1186  
7 A1 1082 1012   -101 A1   1113  
8 A1 895 838   -48 A1   886  
9 A2 3053 2858   -97 A2   2955  
10 A2 1600 1498   222 A2   1276  
11 A2 1196 1120   39 A2   1081  
12 A2 1014 949   99 A2   850  
13 A2 466 436   111 A2   325  
14 B1 3049 2854   -101 B1   2955  
15 B1 1131 1058   -16 B1   1074  
16 B1 1068 999   153 B1   846  
17 B1 970 908   273 B1   635  
18 B2 3002 2810   -237 B2   3047  
19 B2 2954 2765   -151 B2   2916  
20 B2 1691 1583   156 B2   1427  
21 B2 1450 1357   63 B2   1294  
22 B2 1209 1132   -82 B2   1214  
23 B2 933 874   -14 B2   888  
24 B2 733 686   -54 B2   740  
The calculated vibrational frequencies were scaled by 0.936

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.