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 CH3COOCH3 (methyl acetate)

BLYP/6-31G*

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' 3100 3075   40 A'   3035  
2 A' 3095 3070   39 A'   3031  
3 A' 2992 2968   2 A'   2966  
4 A' 2991 2967   3 A'   2964  
5 A' 1754 1739   -32 A'   1771  
6 A' 1485 1473   13 A'   1460  
7 A' 1466 1454   14 A'   1440  
8 A' 1445 1433   3 A'   1430  
9 A' 1377 1366   -9 A'   1375  
10 A' 1215 1205   -43 A'   1248  
11 A' 1176 1167   8 A'   1159  
12 A' 1027 1019   -41 A'   1060  
13 A' 953 945   -35 A'   980  
14 A' 816 810   -34 A'   844  
15 A' 619 614   -25 A'   639  
16 A' 408 405   -24 A'   429  
17 A' 272 270   -33 A'   303  
18 A" 3059 3034   29 A"   3005  
19 A" 3048 3023   29 A"   2994  
20 A" 1471 1459   -1 A"   1460  
21 A" 1468 1457   27 A"   1430  
22 A" 1143 1134   -53 A"   1187  
23 A" 1041 1033   -3 A"   1036  
24 A" 579 575   -32 A"   607  
25 A" 176 174   -13 A"   187  
26 A" 115 114   -22 A"   136  
27 A" 23 23   -87 A"   110  
The calculated vibrational frequencies were scaled by 0.9919

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.