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Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

wB97X-D/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 3132 2983   10 A1   2973  
2 A1 3049 2904   12 A1   2892  
3 A1 3048 2903   37 A1   2866  
4 A1 3031 2886   20 A1   2866  
5 A1 1513 1440   -40 A1   1480  
6 A1 1499 1428   -35 A1   1463  
7 A1 1493 1422   -28 A1   1450  
8 A1 1430 1361   -18 A1   1379  
9 A1 1382 1316   -30 A1   1346  
10 A1 1174 1118   -26 A1   1144  
11 A1 1067 1016   -20 A1   1036  
12 A1 885 843   -24 A1   867  
13 A1 407 387   -14 A1   401  
14 A1 187 178   -1 A1   179  
15 A2 3126 2977   10 A2   2967  
16 A2 3082 2935   27 A2   2908  
17 A2 1513 1440   -22 A2   1462  
18 A2 1346 1282   -64 A2   1346  
19 A2 1277 1216   -53 A2   1269  
20 A2 1009 961   -32 A2   993  
21 A2 770 733   -33 A2   766  
22 A2 254 242   32 A2   210  
23 A2 87 82   -49 A2   131  
24 B1 3127 2978   13 B1   2965  
25 B1 3096 2948   18 B1   2930  
26 B1 3063 2917   -13 B1   2930  
27 B1 1511 1439   -30 B1   1469  
28 B1 1340 1276   -27 B1   1303  
29 B1 1211 1153   -17 B1   1170  
30 B1 880 838   -20 B1   858  
31 B1 729 694   -33 B1   727  
32 B1 236 224   9 B1   215  
33 B1 130 124   36 B1   88  
34 B2 3132 2982   17 B2   2965  
35 B2 3048 2903   24 B2   2879  
36 B2 3043 2898   32 B2   2866  
37 B2 1506 1434   -42 B2   1476  
38 B2 1493 1422   -34 B2   1456  
39 B2 1431 1363   -26 B2   1389  
40 B2 1422 1354   -25 B2   1379  
41 B2 1303 1241   -28 B2   1269  
42 B2 1097 1045   -28 B2   1073  
43 B2 1053 1003   -21 B2   1024  
44 B2 941 896   -14 B2   910  
45 B2 408 389   -17 B2   406  
The calculated vibrational frequencies were scaled by 0.9523

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.