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Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2=FULL/6-311G**

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 3166 3004   31 A1   2973  
2 A1 3076 2917   25 A1   2892  
3 A1 3075 2917   51 A1   2866  
4 A1 3055 2898   32 A1   2866  
5 A1 1530 1451   -29 A1   1480  
6 A1 1516 1438   -25 A1   1463  
7 A1 1503 1426   -24 A1   1450  
8 A1 1430 1357   -22 A1   1379  
9 A1 1379 1308   -38 A1   1346  
10 A1 1184 1124   -20 A1   1144  
11 A1 1084 1028   -8 A1   1036  
12 A1 893 847   -20 A1   867  
13 A1 404 383   -18 A1   401  
14 A1 176 167   -12 A1   179  
15 A2 3163 3000   33 A2   2967  
16 A2 3116 2956   48 A2   2908  
17 A2 1521 1443   -19 A2   1462  
18 A2 1343 1274   -72 A2   1346  
19 A2 1284 1218   -51 A2   1269  
20 A2 1001 949   -44 A2   993  
21 A2 777 737   -29 A2   766  
22 A2 256 243   33 A2   210  
23 A2 96 91   -40 A2   131  
24 B1 3164 3001   36 B1   2965  
25 B1 3130 2969   39 B1   2930  
26 B1 3096 2937   7 B1   2930  
27 B1 1520 1442   -27 B1   1469  
28 B1 1341 1272   -31 B1   1303  
29 B1 1226 1163   -7 B1   1170  
30 B1 878 833   -25 B1   858  
31 B1 742 704   -23 B1   727  
32 B1 245 232   17 B1   215  
33 B1 113 108   20 B1   88  
34 B2 3166 3004   39 B2   2965  
35 B2 3074 2916   37 B2   2879  
36 B2 3069 2912   46 B2   2866  
37 B2 1525 1447   -29 B2   1476  
38 B2 1506 1429   -27 B2   1456  
39 B2 1427 1354   -35 B2   1389  
40 B2 1423 1350   -29 B2   1379  
41 B2 1293 1226   -43 B2   1269  
42 B2 1114 1057   -16 B2   1073  
43 B2 1063 1009   -15 B2   1024  
44 B2 952 903   -7 B2   910  
45 B2 398 377   -29 B2   406  
The calculated vibrational frequencies were scaled by 0.9486

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.