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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H10 (1,5-Hexadiene)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3126 44 Ag 3082  
2 Ag 3047 42 Ag 3005  
3 Ag 3027 43 Ag 2984  
4 Ag 2907 61 Ag 2846  
5 Ag 1644 2 Ag 1642  
6 Ag 1451 9 Ag 1442  
7 Ag 1416 0 Ag 1416  
8 Ag 1389 55 Ag 1334  
9 Ag 1285 5 Ag 1280  
10 Ag 1111 -76 Ag 1187  
11 Ag 972 -53 Ag 1025  
12 Ag 881 -43 Ag 924  
13 Ag 551 149 Ag 402  
14 Ag 258 -93 Ag 351  
15 Au 2954 49 Au 2905 mode number reassigned in CCCBDB
16 Au 1150 -62 Au 1212 mode number reassigned in CCCBDB
17 Au 976 -19 Au 995 mode number reassigned in CCCBDB
18 Au 866 -46 Au 912 mode number reassigned in CCCBDB
19 Au 763 -11 Au 774 mode number reassigned in CCCBDB
20 Au 534 -115 Au 649 mode number reassigned in CCCBDB
21 Au 126        
22 Au 59        
23 Bg 2935 24 Bg 2911  
24 Bg 1259 -21 Bg 1280  
25 Bg 1029        
26 Bg 975 -21 Bg 996 mode number reassigned in CCCBDB
27 Bg 864 -49 Bg 913 mode number reassigned in CCCBDB
28 Bg 530 -84 Bg 614 mode number reassigned in CCCBDB
29 Bg 100 -164 Bg 264 mode number reassigned in CCCBDB
30 Bu 3126 46 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3047 52 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3026 51 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2913 78 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1637 -5 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1455 10 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1411 -8 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1287        
38 Bu 1270 24 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1034        
40 Bu 892        
41 Bu 492 -60 Bu 552 mode number reassigned in CCCBDB
42 Bu 176        
The calculated vibrational frequencies were scaled by 0.9454

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.