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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

B97D3/cc-pVTZ

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' 3114 3070   35 A'   3035  
2 A' 3103 3060   29 A'   3031  
3 A' 3003 2961   -5 A'   2966  
4 A' 2996 2954   -10 A'   2964  
5 A' 1757 1732   -39 A'   1771  
6 A' 1469 1448   -12 A'   1460  
7 A' 1444 1424   -16 A'   1440  
8 A' 1436 1416   -14 A'   1430  
9 A' 1361 1342   -33 A'   1375  
10 A' 1215 1198   -50 A'   1248  
11 A' 1179 1162   3 A'   1159  
12 A' 1030 1015   -45 A'   1060  
13 A' 957 944   -36 A'   980  
14 A' 825 813   -31 A'   844  
15 A' 627 619   -20 A'   639  
16 A' 416 410   -19 A'   429  
17 A' 276 272   -31 A'   303  
18 A" 3069 3026   21 A"   3005  
19 A" 3065 3022   28 A"   2994  
20 A" 1452 1432   -28 A"   1460  
21 A" 1448 1428   -2 A"   1430  
22 A" 1145 1129   -58 A"   1187  
23 A" 1039 1024   -12 A"   1036  
24 A" 591 583   -24 A"   607  
25 A" 172 170   -17 A"   187  
26 A" 118 116   -20 A"   136  
27 A" 36i 36i   -146 A"   110  
The calculated vibrational frequencies were scaled by 0.986

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.