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 | A' | 3236 | 3101 | 35 | A' | 3066 | |||
2 | A' | 3137 | 3006 | 48 | A' | 2958 | |||
3 | A' | 3098 | 2969 | 53 | A' | 2916 | |||
4 | A' | 3075 | 2947 | 45 | A' | 2902 | |||
5 | A' | 3033 | 2906 | 54 | A' | 2852 | |||
6 | A' | 1712 | 1641 | 25 | A' | 1616 | |||
7 | A' | 1484 | 1422 | -45 | A' | 1467 | |||
8 | A' | 1454 | 1394 | -55 | A' | 1449 | |||
9 | A' | 1332 | 1277 | -25 | A' | 1302 | |||
10 | A' | 1225 | 1174 | -110 | A' | 1284 | |||
11 | A' | 1120 | 1073 | -140 | A' | 1213 | |||
12 | A' | 1062 | 1017 | -31 | A' | 1048 | |||
13 | A' | 996 | 955 | -9 | A' | 964 | |||
14 | A' | 932 | 893 | -69 | A' | 962 | |||
15 | A' | 828 | 793 | -111 | A' | 904 | |||
16 | A' | 719 | 689 | -3 | A' | 692 | |||
17 | A' | 603 | 578 | -25 | A' | 603 | |||
18 | A' | 158 | 151 | -103 | A' | 254 | |||
19 | A" | 3210 | 3076 | 37 | A" | 3039 | |||
20 | A" | 3093 | 2964 | -3 | A" | 2967 | |||
21 | A" | 3034 | 2908 | -19 | A" | 2927 | |||
22 | A" | 1462 | 1401 | -66 | A" | 1467 | |||
23 | A" | 1381 | 1324 | -108 | A" | 1432 | |||
24 | A" | 1323 | 1267 | -89 | A" | 1356 | |||
25 | A" | 1293 | 1239 | -63 | A" | 1302 | |||
26 | A" | 1228 | 1177 | -120 | A" | 1297 | |||
27 | A" | 1144 | 1096 | -111 | A" | 1207 | |||
28 | A" | 1054 | 1011 | -102 | A" | 1113 | |||
29 | A" | 975 | 934 | -148 | A" | 1082 | |||
30 | A" | 934 | 895 | -42 | A" | 937 | |||
31 | A" | 894 | 857 | 57 | A" | 800 | |||
32 | A" | 784 | 751 | 49 | A" | 702 | |||
33 | A" | 393 | 377 | -10 | A" | 387 |
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.