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

Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3084 24 Ag 3060 Ag
2 Ag 3044 13 Ag 3031 Ag
3 Ag 1522 -55 Ag 1577 Ag
4 Ag 1425 -35 Ag 1460 Ag
5 Ag 1365 -11 Ag 1376 Ag
6 Ag 1155 10 Ag 1145 Ag
7 Ag 988 -37 Ag 1025 Ag
8 Ag 719 -39 Ag 758 Ag
9 Ag 494 -18 Ag 512 Ag
10 Au 829 -141 Au 970 Au
11 Au 737 -104 Au 841 Au
12 Au 552 -29 Au 581 Au
13 Au 165 -30 Au 195 Au
14 B1g 822 -121 B1g 943 B2g
15 B1g 652 -65 B1g 717 B2g
16 B1g 354 -32 B1g 386 B2g
17 B1u 3064 -1 B1u 3065 B2u
18 B1u 3037 -21 B1u 3058 B2u
19 B1u 1539 -56 B1u 1595 B2u
20 B1u 1363 -26 B1u 1389 B2u
21 B1u 1244 -21 B1u 1265 B2u
22 B1u 1101 -24 B1u 1125 B2u
23 B1u 773 20 B1u 753 B2u
24 B1u 347 -12 B1u 359 B2u
25 B2g 841 -139 B2g 980 B3g
26 B2g 752 -124 B2g 876 B3g
27 B2g 565 -205 B2g 770 B3g
28 B2g 407 -54 B2g 461 B3g
29 B2u 3082 -8 B2u 3090 B3u
30 B2u 3042 15 B2u 3027 B3u
31 B2u 1471 -35 B2u 1506 B3u
32 B2u 1359 -2 B2u 1361 B3u
33 B2u 1192 -17 B2u 1209 B3u
34 B2u 1154 16 B2u 1138 B3u
35 B2u 971 -37 B2u 1008 B3u
36 B2u 606 -12 B2u 618 B3u
37 B3g 3062 -30 B3g 3092 B1g
38 B3g 3037 -23 B3g 3060 B1g
39 B3g 1585 -39 B3g 1624 B1g
40 B3g 1417 -21 B3g 1438 B1g
41 B3g 1231 -8 B3g 1239 B1g
42 B3g 1127 -31 B3g 1158 B1g
43 B3g 914 -21 B3g 935 B1g
44 B3g 494 -12 B3g 506 B1g
45 B3u 837 -121 B3u 958 B1u
46 B3u 723 -59 B3u 782 B1u
47 B3u 441 -35 B3u 476 B1u
48 B3u 161 -15 B3u 176 B1u
The calculated vibrational frequencies were scaled by 0.9631

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.