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)

B3LYP/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' 3182 3058   23 A'   3035  
2 A' 3172 3048   17 A'   3031  
3 A' 3067 2947   -19 A'   2966  
4 A' 3063 2943   -21 A'   2964  
5 A' 1835 1763   -8 A'   1771  
6 A' 1511 1451   -9 A'   1460  
7 A' 1486 1428   -12 A'   1440  
8 A' 1481 1423   -7 A'   1430  
9 A' 1407 1352   -23 A'   1375  
10 A' 1286 1235   -13 A'   1248  
11 A' 1212 1164   5 A'   1159  
12 A' 1082 1040   -20 A'   1060  
13 A' 989 951   -29 A'   980  
14 A' 864 830   -14 A'   844  
15 A' 645 619   -20 A'   639  
16 A' 421 405   -24 A'   429  
17 A' 282 271   -32 A'   303  
18 A" 3140 3017   12 A"   3005  
19 A" 3134 3011   17 A"   2994  
20 A" 1496 1438   -22 A"   1460  
21 A" 1490 1432   2 A"   1430  
22 A" 1179 1132   -55 A"   1187  
23 A" 1067 1025   -11 A"   1036  
24 A" 602 579   -28 A"   607  
25 A" 180 173   -14 A"   187  
26 A" 119 115   -21 A"   136  
27 A" 46 44   -66 A"   110  
The calculated vibrational frequencies were scaled by 0.9608

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.