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Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/CEP-31G

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 3123 3018   45 A1   2973  
2 A1 3033 2931   39 A1   2892  
3 A1 3022 2920   54 A1   2866  
4 A1 3018 2916   50 A1   2866  
5 A1 1536 1484   4 A1   1480  
6 A1 1523 1472   9 A1   1463  
7 A1 1519 1467   17 A1   1450  
8 A1 1450 1401   22 A1   1379  
9 A1 1409 1361   15 A1   1346  
10 A1 1182 1142   -2 A1   1144  
11 A1 1058 1022   -14 A1   1036  
12 A1 877 848   -19 A1   867  
13 A1 392 379   -22 A1   401  
14 A1 171 166   -13 A1   179  
15 A2 3124 3019   52 A2   2967  
16 A2 3086 2982   74 A2   2908  
17 A2 1529 1477   15 A2   1462  
18 A2 1345 1300   -46 A2   1346  
19 A2 1290 1246   -23 A2   1269  
20 A2 1017 983   -10 A2   993  
21 A2 785 758   -8 A2   766  
22 A2 230 223   13 A2   210  
23 A2 102 98   -33 A2   131  
24 B1 3128 3022   57 B1   2965  
25 B1 3100 2995   65 B1   2930  
26 B1 3070 2967   37 B1   2930  
27 B1 1528 1476   7 B1   1469  
28 B1 1343 1298   -5 B1   1303  
29 B1 1244 1202   32 B1   1170  
30 B1 890 860   2 B1   858  
31 B1 739 715   -12 B1   727  
32 B1 222 214   -1 B1   215  
33 B1 108 105   17 B1   88  
34 B2 3123 3018   53 B2   2965  
35 B2 3028 2926   47 B2   2879  
36 B2 3020 2918   52 B2   2866  
37 B2 1531 1479   3 B2   1476  
38 B2 1517 1465   9 B2   1456  
39 B2 1451 1402   13 B2   1389  
40 B2 1428 1380   1 B2   1379  
41 B2 1325 1281   11 B2   1269  
42 B2 1101 1064   -9 B2   1073  
43 B2 1047 1012   -12 B2   1024  
44 B2 930 899   -11 B2   910  
45 B2 387 374   -32 B2   406  
The calculated vibrational frequencies were scaled by 0.9663

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.