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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

HF/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2996 -39 A' 3035  
2 A' 2993 -38 A' 3031  
3 A' 2910 -56 A' 2966  
4 A' 2901 -63 A' 2964  
5 A' 1803 32 A' 1771  
6 A' 1480 20 A' 1460  
7 A' 1468 28 A' 1440  
8 A' 1444 14 A' 1430  
9 A' 1397 22 A' 1375  
10 A' 1287 39 A' 1248  
11 A' 1209 50 A' 1159  
12 A' 1086 26 A' 1060  
13 A' 976 -4 A' 980  
14 A' 859 15 A' 844  
15 A' 633 -6 A' 639  
16 A' 414 -15 A' 429  
17 A' 276 -27 A' 303  
18 A" 2975 -30 A" 3005  
19 A" 2954 -40 A" 2994  
20 A" 1468 8 A" 1460  
21 A" 1453 23 A" 1430  
22 A" 1175 -12 A" 1187  
23 A" 1069 33 A" 1036  
24 A" 611 4 A" 607  
25 A" 172 -15 A" 187  
26 A" 147 11 A" 136  
27 A" 83 -27 A" 110  
The calculated vibrational frequencies were scaled by 0.9103

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.