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

Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3079 19 Ag 3060 Ag
2 Ag 3043 12 Ag 3031 Ag
3 Ag 1530 -47 Ag 1577 Ag
4 Ag 1421 -39 Ag 1460 Ag
5 Ag 1383 7 Ag 1376 Ag
6 Ag 1147 2 Ag 1145 Ag
7 Ag 989 -36 Ag 1025 Ag
8 Ag 721 -37 Ag 758 Ag
9 Ag 489 -23 Ag 512 Ag
10 Au 830 -140 Au 970 Au
11 Au 781 -60 Au 841 Au
12 Au 524 -57 Au 581 Au
13 Au 171 -24 Au 195 Au
14 B1g 852 -91 B1g 943 B2g
15 B1g 693 -24 B1g 717 B2g
16 B1g 360 -26 B1g 386 B2g
17 B1u 3059 -6 B1u 3065 B2u
18 B1u 3029 -29 B1u 3058 B2u
19 B1u 1537 -58 B1u 1595 B2u
20 B1u 1359 -30 B1u 1389 B2u
21 B1u 1242 -23 B1u 1265 B2u
22 B1u 1099 -26 B1u 1125 B2u
23 B1u 767 14 B1u 753 B2u
24 B1u 339 -20 B1u 359 B2u
25 B2g 842 -138 B2g 980 B3g
26 B2g 791 -85 B2g 876 B3g
27 B2g 454 -316 B2g 770 B3g
28 B2g 125 -336 B2g 461 B3g
29 B2u 3077 -13 B2u 3090 B3u
30 B2u 3041 14 B2u 3027 B3u
31 B2u 1472 -34 B2u 1506 B3u
32 B2u 1376 15 B2u 1361 B3u
33 B2u 1194 -15 B2u 1209 B3u
34 B2u 1147 9 B2u 1138 B3u
35 B2u 972 -36 B2u 1008 B3u
36 B2u 594 -24 B2u 618 B3u
37 B3g 3058 -34 B3g 3092 B1g
38 B3g 3027 -33 B3g 3060 B1g
39 B3g 1594 -30 B3g 1624 B1g
40 B3g 1413 -25 B3g 1438 B1g
41 B3g 1219 -20 B3g 1239 B1g
42 B3g 1124 -34 B3g 1158 B1g
43 B3g 896 -39 B3g 935 B1g
44 B3g 479 -27 B3g 506 B1g
45 B3u 858 -100 B3u 958 B1u
46 B3u 745 -37 B3u 782 B1u
47 B3u 446 -30 B3u 476 B1u
48 B3u 169 -7 B3u 176 B1u
The calculated vibrational frequencies were scaled by 0.9663

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.