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)

QCISD/3-21G

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' 3154 3057   22 A'   3035  
2 A' 3150 3053   22 A'   3031  
3 A' 3057 2963   -3 A'   2966  
4 A' 3048 2954   -10 A'   2964  
5 A' 1750 1696   -75 A'   1771  
6 A' 1579 1531   71 A'   1460  
7 A' 1550 1503   63 A'   1440  
8 A' 1504 1458   28 A'   1430  
9 A' 1457 1413   38 A'   1375  
10 A' 1256 1217   -31 A'   1248  
11 A' 1197 1160   1 A'   1159  
12 A' 1076 1043   -17 A'   1060  
13 A' 971 941   -39 A'   980  
14 A' 804 780   -64 A'   844  
15 A' 629 610   -29 A'   639  
16 A' 405 392   -37 A'   429  
17 A' 270 261   -42 A'   303  
18 A" 3119 3023   18 A"   3005  
19 A" 3110 3014   20 A"   2994  
20 A" 1563 1515   55 A"   1460  
21 A" 1557 1509   79 A"   1430  
22 A" 1178 1141   -46 A"   1187  
23 A" 1113 1078   42 A"   1036  
24 A" 589 571   -36 A"   607  
25 A" 169 164   -23 A"   187  
26 A" 105 101   -35 A"   136  
27 A" 95 92   -18 A"   110  
The calculated vibrational frequencies were scaled by 0.9692

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.