return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

MP2/3-21G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 3212 3066   6 Ag   3060 Ag
2 Ag 3172 3028   -3 Ag   3031 Ag
3 Ag 1570 1498   -79 Ag   1577 Ag
4 Ag 1512 1443   -17 Ag   1460 Ag
5 Ag 1368 1306   -70 Ag   1376 Ag
6 Ag 1235 1178   33 Ag   1145 Ag
7 Ag 1032 985   -40 Ag   1025 Ag
8 Ag 762 727   -31 Ag   758 Ag
9 Ag 527 503   -9 Ag   512 Ag
10 Au 901 860   -110 Au   970 Au
11 Au 813 776   -65 Au   841 Au
12 Au 591 565   -16 Au   581 Au
13 Au 184 175   -20 Au   195 Au
14 B1g 900 859   -84 B1g   943 B2g
15 B1g 705 673   -44 B1g   717 B2g
16 B1g 380 363   -23 B1g   386 B2g
17 B1u 3194 3049   -16 B1u   3065 B2u
18 B1u 3169 3025   -33 B1u   3058 B2u
19 B1u 1607 1534   -61 B1u   1595 B2u
20 B1u 1453 1386   -3 B1u   1389 B2u
21 B1u 1315 1255   -10 B1u   1265 B2u
22 B1u 1172 1118   -7 B1u   1125 B2u
23 B1u 824 786   33 B1u   753 B2u
24 B1u 372 355   -4 B1u   359 B2u
25 B2g 920 878   -102 B2g   980 B3g
26 B2g 822 785   -91 B2g   876 B3g
27 B2g 554 529   -241 B2g   770 B3g
28 B2g 439 419   -42 B2g   461 B3g
29 B2u 3211 3065   -25 B2u   3090 B3u
30 B2u 3170 3026   -1 B2u   3027 B3u
31 B2u 1534 1464   -42 B2u   1506 B3u
32 B2u 1393 1330   -31 B2u   1361 B3u
33 B2u 1251 1194   -15 B2u   1209 B3u
34 B2u 1209 1154   16 B2u   1138 B3u
35 B2u 1018 972   -36 B2u   1008 B3u
36 B2u 653 624   6 B2u   618 B3u
37 B3g 3194 3049   -43 B3g   3092 B1g
38 B3g 3167 3023   -37 B3g   3060 B1g
39 B3g 1634 1560   -64 B3g   1624 B1g
40 B3g 1501 1433   -5 B3g   1438 B1g
41 B3g 1300 1241   2 B3g   1239 B1g
42 B3g 1198 1144   -14 B3g   1158 B1g
43 B3g 971 927   -8 B3g   935 B1g
44 B3g 532 508   2 B3g   506 B1g
45 B3u 902 861   -97 B3u   958 B1u
46 B3u 763 728   -54 B3u   782 B1u
47 B3u 457 436   -40 B3u   476 B1u
48 B3u 163 155   -21 B3u   176 B1u
The calculated vibrational frequencies were scaled by 0.9545

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.