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

Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3060 Ag 3060 Ag
2   -3031 Ag 3031 Ag
3   -1577 Ag 1577 Ag
4   -1460 Ag 1460 Ag
5   -1376 Ag 1376 Ag
6   -1145 Ag 1145 Ag
7   -1025 Ag 1025 Ag
8   -758 Ag 758 Ag
9   -512 Ag 512 Ag
10   -970 Au 970 Au
11   -841 Au 841 Au
12   -581 Au 581 Au
13   -195 Au 195 Au
14   -943 B1g 943 B2g
15   -717 B1g 717 B2g
16   -386 B1g 386 B2g
17   -3065 B1u 3065 B2u
18   -3058 B1u 3058 B2u
19   -1595 B1u 1595 B2u
20   -1389 B1u 1389 B2u
21   -1265 B1u 1265 B2u
22   -1125 B1u 1125 B2u
23   -753 B1u 753 B2u
24   -359 B1u 359 B2u
25   -980 B2g 980 B3g
26   -876 B2g 876 B3g
27   -770 B2g 770 B3g
28   -461 B2g 461 B3g
29   -3090 B2u 3090 B3u
30   -3027 B2u 3027 B3u
31   -1506 B2u 1506 B3u
32   -1361 B2u 1361 B3u
33   -1209 B2u 1209 B3u
34   -1138 B2u 1138 B3u
35   -1008 B2u 1008 B3u
36   -618 B2u 618 B3u
37   -3092 B3g 3092 B1g
38   -3060 B3g 3060 B1g
39   -1624 B3g 1624 B1g
40   -1438 B3g 1438 B1g
41   -1239 B3g 1239 B1g
42   -1158 B3g 1158 B1g
43   -935 B3g 935 B1g
44   -506 B3g 506 B1g
45   -958 B3u 958 B1u
46   -782 B3u 782 B1u
47   -476 B3u 476 B1u
48   -176 B3u 176 B1u
The calculated vibrational frequencies were scaled by 0.936

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.