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)

MP2/CEP-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' 3245 3081   46 A'   3035  
2 A' 3244 3080   49 A'   3031  
3 A' 3114 2957   -9 A'   2966  
4 A' 3111 2953   -11 A'   2964  
5 A' 1804 1713   -58 A'   1771  
6 A' 1519 1443   -17 A'   1460  
7 A' 1500 1424   -16 A'   1440  
8 A' 1494 1418   -12 A'   1430  
9 A' 1436 1363   -12 A'   1375  
10 A' 1297 1231   -17 A'   1248  
11 A' 1219 1157   -2 A'   1159  
12 A' 1089 1034   -26 A'   1060  
13 A' 1003 952   -28 A'   980  
14 A' 862 818   -26 A'   844  
15 A' 639 607   -32 A'   639  
16 A' 419 398   -31 A'   429  
17 A' 290 275   -28 A'   303  
18 A" 3221 3058   53 A"   3005  
19 A" 3212 3049   55 A"   2994  
20 A" 1513 1437   -23 A"   1460  
21 A" 1503 1427   -3 A"   1430  
22 A" 1189 1129   -58 A"   1187  
23 A" 1084 1029   -7 A"   1036  
24 A" 601 570   -37 A"   607  
25 A" 191 181   -6 A"   187  
26 A" 169 160   24 A"   136  
27 A" 53 50   -60 A"   110  
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.