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 CHOCH(CH3)CH3 (Propanal, 2-methyl-)

MP2/CEP-121G

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' 3077 3003   29 A'   2974  
2 A' 3069 2996   43 A'   2953  
3 A' 3022 2949   9 A'   2940  
4 A' 2961 2890   14 A'   2876  
5 A' 2913 2843   86 A'   2757  
6 A' 1576 1538   -214 A'   1752  
7 A' 1533 1497   23 A'   1474  
8 A' 1529 1493   44 A'   1449  
9 A' 1454 1419   20 A'   1399  
10 A' 1404 1371   -10 A'   1381  
11 A' 1341 1309   -20 A'   1329  
12 A' 1206 1177   -5 A'   1182  
13 A' 1201 1172   34 A'   1138  
14 A' 932 910   -12 A'   922  
15 A' 836 816   16 A'   800  
16 A' 526 513   -119 A'   632  
17 A' 340 332   -63 A'   395  
18 A' 327 319   47 A'   272  
19 A' 221 216   4 A'   212  
20 A" 3074 3000   10 A"   2990  
21 A" 3060 2987   5 A"   2982  
22 A" 2959 2888   3 A"   2885  
23 A" 1519 1483   16 A"   1467  
24 A" 1511 1475   23 A"   1452  
25 A" 1435 1401   -36 A"   1437  
26 A" 1361 1328   38 A"   1290  
27 A" 1137 1110   1 A"   1109  
28 A" 987 963   -2 A"   965  
29 A" 945 922   -20 A"   942  
30 A" 929 907   -26 A"   933  
31 A" 319 312   -39 A"   351  
32 A" 187 183   -44 A"   227  
33 A" 59 57   -18 A"   75  
The calculated vibrational frequencies were scaled by 0.976

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.