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 |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 3115 | 3000 | 27 | A1 | 2973 | |||
2 | A1 | 3022 | 2911 | 19 | A1 | 2892 | |||
3 | A1 | 3013 | 2901 | 35 | A1 | 2866 | |||
4 | A1 | 3006 | 2895 | 29 | A1 | 2866 | |||
5 | A1 | 1547 | 1490 | 10 | A1 | 1480 | |||
6 | A1 | 1535 | 1479 | 16 | A1 | 1463 | |||
7 | A1 | 1527 | 1471 | 21 | A1 | 1450 | |||
8 | A1 | 1455 | 1401 | 22 | A1 | 1379 | |||
9 | A1 | 1416 | 1364 | 18 | A1 | 1346 | |||
10 | A1 | 1183 | 1139 | -5 | A1 | 1144 | |||
11 | A1 | 1054 | 1015 | -21 | A1 | 1036 | |||
12 | A1 | 879 | 846 | -21 | A1 | 867 | |||
13 | A1 | 393 | 379 | -22 | A1 | 401 | |||
14 | A1 | 176 | 170 | -9 | A1 | 179 | |||
15 | A2 | 3113 | 2999 | 32 | A2 | 2967 | |||
16 | A2 | 3068 | 2955 | 47 | A2 | 2908 | |||
17 | A2 | 1542 | 1485 | 23 | A2 | 1462 | |||
18 | A2 | 1342 | 1292 | -54 | A2 | 1346 | |||
19 | A2 | 1295 | 1247 | -22 | A2 | 1269 | |||
20 | A2 | 1022 | 984 | -9 | A2 | 993 | |||
21 | A2 | 794 | 765 | -1 | A2 | 766 | |||
22 | A2 | 237 | 228 | 18 | A2 | 210 | |||
23 | A2 | 97 | 93 | -38 | A2 | 131 | |||
24 | B1 | 3116 | 3001 | 36 | B1 | 2965 | |||
25 | B1 | 3083 | 2969 | 39 | B1 | 2930 | |||
26 | B1 | 3051 | 2939 | 9 | B1 | 2930 | |||
27 | B1 | 1540 | 1483 | 14 | B1 | 1469 | |||
28 | B1 | 1345 | 1295 | -8 | B1 | 1303 | |||
29 | B1 | 1259 | 1213 | 43 | B1 | 1170 | |||
30 | B1 | 901 | 868 | 10 | B1 | 858 | |||
31 | B1 | 753 | 725 | -2 | B1 | 727 | |||
32 | B1 | 225 | 216 | 1 | B1 | 215 | |||
33 | B1 | 106 | 102 | 14 | B1 | 88 | |||
34 | B2 | 3115 | 3000 | 35 | B2 | 2965 | |||
35 | B2 | 3017 | 2905 | 26 | B2 | 2879 | |||
36 | B2 | 3011 | 2900 | 34 | B2 | 2866 | |||
37 | B2 | 1543 | 1486 | 10 | B2 | 1476 | |||
38 | B2 | 1525 | 1469 | 13 | B2 | 1456 | |||
39 | B2 | 1458 | 1404 | 15 | B2 | 1389 | |||
40 | B2 | 1426 | 1373 | -6 | B2 | 1379 | |||
41 | B2 | 1337 | 1288 | 19 | B2 | 1269 | |||
42 | B2 | 1099 | 1059 | -14 | B2 | 1073 | |||
43 | B2 | 1048 | 1009 | -15 | B2 | 1024 | |||
44 | B2 | 928 | 894 | -16 | B2 | 910 | |||
45 | B2 | 394 | 379 | -27 | B2 | 406 |
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.