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Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

MP3/6-31G*

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 3269 3068   -16 A1   3084  
2 A1 3257 3057   3 A1   3054  
3 A1 3236 3038   7 A1   3031  
4 A1 1695 1591   5 A1   1586  
5 A1 1561 1465   -18 A1   1483  
6 A1 1237 1161   -13 A1   1174  
7 A1 1152 1082   -10 A1   1092  
8 A1 1073 1007   -18 A1   1025  
9 A1 1029 966   -38 A1   1003  
10 A1 732 687   -19 A1   706  
11 A1 428 402   -15 A1   417  
12 A2 920 863   -98 A2   961  
13 A2 841 789   -43 A2   832  
14 A2 408 383   -20 A2   403  
15 B1 914 858   -123 B1   981  
16 B1 877 823   -79 B1   902  
17 B1 742 697   -44 B1   741  
18 B1 542 509   -176 B1   685  
19 B1 467 438   -29 B1   467  
20 B1 191 179   -19 B1   198  
21 B2 3266 3065   -33 B2   3098  
22 B2 3245 3046   -21 B2   3067  
23 B2 1690 1586   -12 B2   1598  
24 B2 1522 1428   -20 B2   1448  
25 B2 1369 1285   -41 B2   1326  
26 B2 1308 1228   -42 B2   1271  
27 B2 1209 1135   -22 B2   1157  
28 B2 1131 1061   -7 B2   1068  
29 B2 636 597   -18 B2   615  
30 B2 303 285   -10 B2   295  
The calculated vibrational frequencies were scaled by 0.9386

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.