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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

CISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3058 23 A' 3035  
2 A' 3056 25 A' 3031  
3 A' 2957 -9 A' 2966  
4 A' 2949 -15 A' 2964  
5 A' 1802 31 A' 1771  
6 A' 1477 17 A' 1460  
7 A' 1457 17 A' 1440  
8 A' 1450 20 A' 1430  
9 A' 1393 18 A' 1375  
10 A' 1286 38 A' 1248  
11 A' 1190 31 A' 1159  
12 A' 1079 19 A' 1060  
13 A' 976 -4 A' 980  
14 A' 853 9 A' 844  
15 A' 628 -11 A' 639  
16 A' 410 -19 A' 429  
17 A' 277 -26 A' 303  
18 A" 3037 32 A" 3005  
19 A" 3018 24 A" 2994  
20 A" 1468 8 A" 1460  
21 A" 1453 23 A" 1430  
22 A" 1155 -32 A" 1187  
23 A" 1052 16 A" 1036  
24 A" 592 -15 A" 607  
25 A" 174 -13 A" 187  
26 A" 149 13 A" 136  
27 A" 80 -30 A" 110  
The calculated vibrational frequencies were scaled by 0.9258

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.