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Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2=FULL/Sadlej_pVTZ

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 3142 3142   169 A1   2973  
2 A1 3043 3043   151 A1   2892  
3 A1 3041 3041   175 A1   2866  
4 A1 3019 3019   153 A1   2866  
5 A1 1498 1498   18 A1   1480  
6 A1 1482 1482   19 A1   1463  
7 A1 1471 1471   21 A1   1450  
8 A1 1405 1405   26 A1   1379  
9 A1 1353 1353   7 A1   1346  
10 A1 1171 1171   27 A1   1144  
11 A1 1082 1082   46 A1   1036  
12 A1 883 883   16 A1   867  
13 A1 406 406   5 A1   401  
14 A1 177 177   -2 A1   179  
15 A2 3137 3137   170 A2   2967  
16 A2 3089 3089   181 A2   2908  
17 A2 1491 1491   29 A2   1462  
18 A2 1328 1328   -18 A2   1346  
19 A2 1257 1257   -12 A2   1269  
20 A2 986 986   -7 A2   993  
21 A2 754 754   -12 A2   766  
22 A2 258 258   48 A2   210  
23 A2 100 100   -31 A2   131  
24 B1 3138 3138   173 B1   2965  
25 B1 3101 3101   171 B1   2930  
26 B1 3066 3066   136 B1   2930  
27 B1 1489 1489   20 B1   1469  
28 B1 1319 1319   16 B1   1303  
29 B1 1194 1194   24 B1   1170  
30 B1 852 852   -6 B1   858  
31 B1 726 726   -1 B1   727  
32 B1 245 245   30 B1   215  
33 B1 113 113   25 B1   88  
34 B2 3141 3141   176 B2   2965  
35 B2 3042 3042   163 B2   2879  
36 B2 3037 3037   171 B2   2866  
37 B2 1495 1495   19 B2   1476  
38 B2 1474 1474   18 B2   1456  
39 B2 1406 1406   17 B2   1389  
40 B2 1399 1399   20 B2   1379  
41 B2 1270 1270   1 B2   1269  
42 B2 1109 1109   36 B2   1073  
43 B2 1053 1053   29 B2   1024  
44 B2 947 947   37 B2   910  
45 B2 398 398   -8 B2   406  
The calculated vibrational frequencies were scaled by 1

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.