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

Compare vibrational frequencies in CCCBDB for CH3COCH2CH3 (2-Butanone)

MP2=FULL/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3046 63 A' 2983  
2 A 3026 43 A' 2983  
3 A 3023 113 A' 2910  
4 A 3003 93 A' 2910  
5 A 2954 70 A' 2884  
6 A 2952 1236 A' 1716  
7 A 2940 1480 A' 1460  
8 A 2928 1506 A' 1422  
9 A 1693 280 A' 1413  
10 A 1449 76 A' 1373  
11 A 1445 99 A' 1346  
12 A 1429 166 A' 1263  
13 A 1415 233 A' 1182  
14 A 1399 310 A' 1089  
15 A 1357 360 A' 997  
16 A 1337 398 A' 939  
17 A 1313 553 A' 760  
18 A 1235 645 A' 590  
19 A 1151 738 A' 413  
20 A 1082 822 A' 260  
21 A 1071 -1912 A" 2983  
22 A 974 -2009 A" 2983  
23 A 911 -2030 A" 2941  
24 A 910 -550 A" 1460  
25 A 747 -666 A" 1413  
26 A 722 -541 A" 1263  
27 A 567 -541 A" 1108  
28 A 458 -494 A" 952  
29 A 386 -382 A" 768  
30 A 240 -220 A" 460  
31 A 218 17 A" 201  
32 A 107 1 A" 106  
33 A 17 -70 A" 87  
The calculated vibrational frequencies were scaled by 0.9494

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.