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 | 3142 | 3142 | 169 | A1 | 2973 | |||
2 | A1 | 3043 | 3043 | 151 | A1 | 2892 | |||
3 | A1 | 3041 | 3041 | 175 | A1 | 2866 | |||
4 | A1 | 3019 | 3019 | 153 | A1 | 2866 | |||
5 | A1 | 1498 | 1498 | 18 | A1 | 1480 | |||
6 | A1 | 1482 | 1482 | 19 | A1 | 1463 | |||
7 | A1 | 1471 | 1471 | 21 | A1 | 1450 | |||
8 | A1 | 1405 | 1405 | 26 | A1 | 1379 | |||
9 | A1 | 1353 | 1353 | 7 | A1 | 1346 | |||
10 | A1 | 1171 | 1171 | 27 | A1 | 1144 | |||
11 | A1 | 1082 | 1082 | 46 | A1 | 1036 | |||
12 | A1 | 883 | 883 | 16 | A1 | 867 | |||
13 | A1 | 406 | 406 | 5 | A1 | 401 | |||
14 | A1 | 177 | 177 | -2 | A1 | 179 | |||
15 | A2 | 3137 | 3137 | 170 | A2 | 2967 | |||
16 | A2 | 3089 | 3089 | 181 | A2 | 2908 | |||
17 | A2 | 1491 | 1491 | 29 | A2 | 1462 | |||
18 | A2 | 1328 | 1328 | -18 | A2 | 1346 | |||
19 | A2 | 1257 | 1257 | -12 | A2 | 1269 | |||
20 | A2 | 986 | 986 | -7 | A2 | 993 | |||
21 | A2 | 754 | 754 | -12 | A2 | 766 | |||
22 | A2 | 258 | 258 | 48 | A2 | 210 | |||
23 | A2 | 100 | 100 | -31 | A2 | 131 | |||
24 | B1 | 3138 | 3138 | 173 | B1 | 2965 | |||
25 | B1 | 3101 | 3101 | 171 | B1 | 2930 | |||
26 | B1 | 3066 | 3066 | 136 | B1 | 2930 | |||
27 | B1 | 1489 | 1489 | 20 | B1 | 1469 | |||
28 | B1 | 1319 | 1319 | 16 | B1 | 1303 | |||
29 | B1 | 1194 | 1194 | 24 | B1 | 1170 | |||
30 | B1 | 852 | 852 | -6 | B1 | 858 | |||
31 | B1 | 726 | 726 | -1 | B1 | 727 | |||
32 | B1 | 245 | 245 | 30 | B1 | 215 | |||
33 | B1 | 113 | 113 | 25 | B1 | 88 | |||
34 | B2 | 3141 | 3141 | 176 | B2 | 2965 | |||
35 | B2 | 3042 | 3042 | 163 | B2 | 2879 | |||
36 | B2 | 3037 | 3037 | 171 | B2 | 2866 | |||
37 | B2 | 1495 | 1495 | 19 | B2 | 1476 | |||
38 | B2 | 1474 | 1474 | 18 | B2 | 1456 | |||
39 | B2 | 1406 | 1406 | 17 | B2 | 1389 | |||
40 | B2 | 1399 | 1399 | 20 | B2 | 1379 | |||
41 | B2 | 1270 | 1270 | 1 | B2 | 1269 | |||
42 | B2 | 1109 | 1109 | 36 | B2 | 1073 | |||
43 | B2 | 1053 | 1053 | 29 | B2 | 1024 | |||
44 | B2 | 947 | 947 | 37 | B2 | 910 | |||
45 | B2 | 398 | 398 | -8 | 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.