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Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/LANL2DZ

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 3115 3000   27 A1   2973  
2 A1 3022 2911   19 A1   2892  
3 A1 3013 2901   35 A1   2866  
4 A1 3006 2895   29 A1   2866  
5 A1 1547 1490   10 A1   1480  
6 A1 1535 1479   16 A1   1463  
7 A1 1527 1471   21 A1   1450  
8 A1 1455 1401   22 A1   1379  
9 A1 1416 1364   18 A1   1346  
10 A1 1183 1139   -5 A1   1144  
11 A1 1054 1015   -21 A1   1036  
12 A1 879 846   -21 A1   867  
13 A1 393 379   -22 A1   401  
14 A1 176 170   -9 A1   179  
15 A2 3113 2999   32 A2   2967  
16 A2 3068 2955   47 A2   2908  
17 A2 1542 1485   23 A2   1462  
18 A2 1342 1292   -54 A2   1346  
19 A2 1295 1247   -22 A2   1269  
20 A2 1022 984   -9 A2   993  
21 A2 794 765   -1 A2   766  
22 A2 237 228   18 A2   210  
23 A2 97 93   -38 A2   131  
24 B1 3116 3001   36 B1   2965  
25 B1 3083 2969   39 B1   2930  
26 B1 3051 2939   9 B1   2930  
27 B1 1540 1483   14 B1   1469  
28 B1 1345 1295   -8 B1   1303  
29 B1 1259 1213   43 B1   1170  
30 B1 901 868   10 B1   858  
31 B1 753 725   -2 B1   727  
32 B1 225 216   1 B1   215  
33 B1 106 102   14 B1   88  
34 B2 3115 3000   35 B2   2965  
35 B2 3017 2905   26 B2   2879  
36 B2 3011 2900   34 B2   2866  
37 B2 1543 1486   10 B2   1476  
38 B2 1525 1469   13 B2   1456  
39 B2 1458 1404   15 B2   1389  
40 B2 1426 1373   -6 B2   1379  
41 B2 1337 1288   19 B2   1269  
42 B2 1099 1059   -14 B2   1073  
43 B2 1048 1009   -15 B2   1024  
44 B2 928 894   -16 B2   910  
45 B2 394 379   -27 B2   406  
The calculated vibrational frequencies were scaled by 0.9631

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.