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 C5H12 (Pentane)

MP2/Def2TZVPP

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 3162 3008   35 A1   2973  
2 A1 3072 2923   31 A1   2892  
3 A1 3070 2921   55 A1   2866  
4 A1 3050 2902   36 A1   2866  
5 A1 1522 1448   -32 A1   1480  
6 A1 1507 1434   -29 A1   1463  
7 A1 1490 1418   -32 A1   1450  
8 A1 1417 1348   -31 A1   1379  
9 A1 1364 1298   -48 A1   1346  
10 A1 1176 1119   -25 A1   1144  
11 A1 1074 1022   -14 A1   1036  
12 A1 885 842   -25 A1   867  
13 A1 401 382   -19 A1   401  
14 A1 174 166   -13 A1   179  
15 A2 3157 3004   37 A2   2967  
16 A2 3111 2960   52 A2   2908  
17 A2 1515 1441   -21 A2   1462  
18 A2 1338 1273   -73 A2   1346  
19 A2 1272 1211   -58 A2   1269  
20 A2 992 944   -49 A2   993  
21 A2 766 729   -37 A2   766  
22 A2 255 242   32 A2   210  
23 A2 103 98   -33 A2   131  
24 B1 3158 3004   39 B1   2965  
25 B1 3124 2972   42 B1   2930  
26 B1 3090 2940   10 B1   2930  
27 B1 1514 1440   -29 B1   1469  
28 B1 1332 1268   -35 B1   1303  
29 B1 1213 1154   -16 B1   1170  
30 B1 866 824   -34 B1   858  
31 B1 736 700   -27 B1   727  
32 B1 244 232   17 B1   215  
33 B1 112 107   19 B1   88  
34 B2 3162 3008   43 B2   2965  
35 B2 3071 2923   44 B2   2879  
36 B2 3065 2917   51 B2   2866  
37 B2 1518 1444   -32 B2   1476  
38 B2 1496 1423   -33 B2   1456  
39 B2 1414 1346   -43 B2   1389  
40 B2 1401 1333   -46 B2   1379  
41 B2 1285 1223   -46 B2   1269  
42 B2 1104 1051   -22 B2   1073  
43 B2 1054 1003   -21 B2   1024  
44 B2 945 899   -11 B2   910  
45 B2 393 373   -33 B2   406  
The calculated vibrational frequencies were scaled by 0.9515

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.