return to home page

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

Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

MP2/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3085 25 Ag 3060 Ag
2 Ag 3057 26 Ag 3031 Ag
3 Ag 1548 -29 Ag 1577 Ag
4 Ag 1419 -41 Ag 1460 Ag
5 Ag 1389 13 Ag 1376 Ag
6 Ag 1115 -30 Ag 1145 Ag
7 Ag 1001 -24 Ag 1025 Ag
8 Ag 735 -23 Ag 758 Ag
9 Ag 490 -22 Ag 512 Ag
10 Au 889 -81 Au 970 Au
11 Au 798 -43 Au 841 Au
12 Au 532 -49 Au 581 Au
13 Au 173 -22 Au 195 Au
14 B1g 880 -63 B1g 943 B2g
15 B1g 687 -30 B1g 717 B2g
16 B1g 359 -27 B1g 386 B2g
17 B1u 3072 7 B1u 3065 B2u
18 B1u 3052 -6 B1u 3058 B2u
19 B1u 1559 -36 B1u 1595 B2u
20 B1u 1340 -49 B1u 1389 B2u
21 B1u 1216 -49 B1u 1265 B2u
22 B1u 1084 -41 B1u 1125 B2u
23 B1u 765 12 B1u 753 B2u
24 B1u 339 -20 B1u 359 B2u
25 B2g 906 -74 B2g 980 B3g
26 B2g 809 -67 B2g 876 B3g
27 B2g 509 -261 B2g 770 B3g
28 B2g 430 -31 B2g 461 B3g
29 B2u 3084 -6 B2u 3090 B3u
30 B2u 3055 28 B2u 3027 B3u
31 B2u 1487 -19 B2u 1506 B3u
32 B2u 1424 63 B2u 1361 B3u
33 B2u 1195 -14 B2u 1209 B3u
34 B2u 1114 -24 B2u 1138 B3u
35 B2u 993 -15 B2u 1008 B3u
36 B2u 589 -29 B2u 618 B3u
37 B3g 3071 -21 B3g 3092 B1g
38 B3g 3051 -9 B3g 3060 B1g
39 B3g 1608 -16 B3g 1624 B1g
40 B3g 1414 -24 B3g 1438 B1g
41 B3g 1195 -44 B3g 1239 B1g
42 B3g 1106 -52 B3g 1158 B1g
43 B3g 887 -48 B3g 935 B1g
44 B3g 482 -24 B3g 506 B1g
45 B3u 888 -70 B3u 958 B1u
46 B3u 747 -35 B3u 782 B1u
47 B3u 441 -35 B3u 476 B1u
48 B3u 160 -16 B3u 176 B1u
The calculated vibrational frequencies were scaled by 0.9525

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.