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 | 3166 | 3004 | 31 | A1 | 2973 | |||
2 | A1 | 3076 | 2917 | 25 | A1 | 2892 | |||
3 | A1 | 3075 | 2917 | 51 | A1 | 2866 | |||
4 | A1 | 3055 | 2898 | 32 | A1 | 2866 | |||
5 | A1 | 1530 | 1451 | -29 | A1 | 1480 | |||
6 | A1 | 1516 | 1438 | -25 | A1 | 1463 | |||
7 | A1 | 1503 | 1426 | -24 | A1 | 1450 | |||
8 | A1 | 1430 | 1357 | -22 | A1 | 1379 | |||
9 | A1 | 1379 | 1308 | -38 | A1 | 1346 | |||
10 | A1 | 1184 | 1124 | -20 | A1 | 1144 | |||
11 | A1 | 1084 | 1028 | -8 | A1 | 1036 | |||
12 | A1 | 893 | 847 | -20 | A1 | 867 | |||
13 | A1 | 404 | 383 | -18 | A1 | 401 | |||
14 | A1 | 176 | 167 | -12 | A1 | 179 | |||
15 | A2 | 3163 | 3000 | 33 | A2 | 2967 | |||
16 | A2 | 3116 | 2956 | 48 | A2 | 2908 | |||
17 | A2 | 1521 | 1443 | -19 | A2 | 1462 | |||
18 | A2 | 1343 | 1274 | -72 | A2 | 1346 | |||
19 | A2 | 1284 | 1218 | -51 | A2 | 1269 | |||
20 | A2 | 1001 | 949 | -44 | A2 | 993 | |||
21 | A2 | 777 | 737 | -29 | A2 | 766 | |||
22 | A2 | 256 | 243 | 33 | A2 | 210 | |||
23 | A2 | 96 | 91 | -40 | A2 | 131 | |||
24 | B1 | 3164 | 3001 | 36 | B1 | 2965 | |||
25 | B1 | 3130 | 2969 | 39 | B1 | 2930 | |||
26 | B1 | 3096 | 2937 | 7 | B1 | 2930 | |||
27 | B1 | 1520 | 1442 | -27 | B1 | 1469 | |||
28 | B1 | 1341 | 1272 | -31 | B1 | 1303 | |||
29 | B1 | 1226 | 1163 | -7 | B1 | 1170 | |||
30 | B1 | 878 | 833 | -25 | B1 | 858 | |||
31 | B1 | 742 | 704 | -23 | B1 | 727 | |||
32 | B1 | 245 | 232 | 17 | B1 | 215 | |||
33 | B1 | 113 | 108 | 20 | B1 | 88 | |||
34 | B2 | 3166 | 3004 | 39 | B2 | 2965 | |||
35 | B2 | 3074 | 2916 | 37 | B2 | 2879 | |||
36 | B2 | 3069 | 2912 | 46 | B2 | 2866 | |||
37 | B2 | 1525 | 1447 | -29 | B2 | 1476 | |||
38 | B2 | 1506 | 1429 | -27 | B2 | 1456 | |||
39 | B2 | 1427 | 1354 | -35 | B2 | 1389 | |||
40 | B2 | 1423 | 1350 | -29 | B2 | 1379 | |||
41 | B2 | 1293 | 1226 | -43 | B2 | 1269 | |||
42 | B2 | 1114 | 1057 | -16 | B2 | 1073 | |||
43 | B2 | 1063 | 1009 | -15 | B2 | 1024 | |||
44 | B2 | 952 | 903 | -7 | B2 | 910 | |||
45 | B2 | 398 | 377 | -29 | 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.