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Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

QCISD/6-31+G**

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 3168 2995   22 A1   2973  
2 A1 3087 2919   27 A1   2892  
3 A1 3082 2914   48 A1   2866  
4 A1 3065 2898   32 A1   2866  
5 A1 1558 1473   -7 A1   1480  
6 A1 1542 1458   -5 A1   1463  
7 A1 1536 1452   2 A1   1450  
8 A1 1465 1385   6 A1   1379  
9 A1 1410 1333   -13 A1   1346  
10 A1 1196 1130   -14 A1   1144  
11 A1 1082 1023   -13 A1   1036  
12 A1 898 849   -18 A1   867  
13 A1 407 384   -17 A1   401  
14 A1 181 171   -8 A1   179  
15 A2 3164 2992   25 A2   2967  
16 A2 3115 2945   37 A2   2908  
17 A2 1545 1460   -2 A2   1462  
18 A2 1355 1281   -65 A2   1346  
19 A2 1301 1230   -39 A2   1269  
20 A2 1012 957   -36 A2   993  
21 A2 782 739   -27 A2   766  
22 A2 256 242   32 A2   210  
23 A2 102 97   -34 A2   131  
24 B1 3166 2993   28 B1   2965  
25 B1 3130 2959   29 B1   2930  
26 B1 3097 2928   -2 B1   2930  
27 B1 1544 1459   -10 B1   1469  
28 B1 1353 1279   -24 B1   1303  
29 B1 1247 1179   9 B1   1170  
30 B1 886 838   -20 B1   858  
31 B1 742 701   -26 B1   727  
32 B1 245 232   17 B1   215  
33 B1 115 108   20 B1   88  
34 B2 3168 2995   30 B2   2965  
35 B2 3086 2918   39 B2   2879  
36 B2 3076 2908   42 B2   2866  
37 B2 1550 1466   -10 B2   1476  
38 B2 1536 1452   -4 B2   1456  
39 B2 1461 1382   -7 B2   1389  
40 B2 1457 1378   -1 B2   1379  
41 B2 1323 1251   -18 B2   1269  
42 B2 1115 1054   -19 B2   1073  
43 B2 1071 1012   -12 B2   1024  
44 B2 954 902   -8 B2   910  
45 B2 404 382   -24 B2   406  
The calculated vibrational frequencies were scaled by 0.9454

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.