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Compare vibrational frequencies in CCCBDB for CH3CH(CH3)CH3 (Isobutane)

PM3

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 A1 3178 3095   130 A1   2965  
2 A1 3079 2999   95 A1   2904  
3 A1 2878 2804   -76 A1   2880  
4 A1 1416 1379   -98 A1   1477  
5 A1 1403 1367   -27 A1   1394  
6 A1 1168 1138   -39 A1   1177  
7 A1 924 900   103 A1   797  
8 A1 479 466   40 A1   426  
9 A2 3083 3003    A2      
10 A2 1408 1371    A2      
11 A2 963 938    A2      
12 A2 156 152   -46 A2   198  
13 E 3180 3097   135 E   2962  
14 E 3084 3004   53 E   2951  
15 E 3079 2999   112 E   2887  
16 E 1419 1382   -86 E   1468  
17 E 1409 1372   -87 E   1459  
18 E 1404 1368   -3 E   1371  
19 E 1311 1277   -53 E   1330  
20 E 1126 1097   -69 E   1166  
21 E 992 966   5 E   961  
22 E 957 933   15 E   918  
23 E 395 385   18 E   367  
24 E 191 186   -94 E   280  
The calculated vibrational frequencies were scaled by 0.974

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.