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' | 3147 | 3111 | 45 | A' | 3066 | |||
2 | A' | 3049 | 3014 | 56 | A' | 2958 | |||
3 | A' | 3008 | 2974 | 58 | A' | 2916 | |||
4 | A' | 2988 | 2954 | 52 | A' | 2902 | |||
5 | A' | 2942 | 2908 | 56 | A' | 2852 | |||
6 | A' | 1631 | 1613 | -3 | A' | 1616 | |||
7 | A' | 1457 | 1441 | -26 | A' | 1467 | |||
8 | A' | 1431 | 1415 | -34 | A' | 1449 | |||
9 | A' | 1283 | 1268 | -34 | A' | 1302 | |||
10 | A' | 1188 | 1174 | -110 | A' | 1284 | |||
11 | A' | 1093 | 1081 | -132 | A' | 1213 | |||
12 | A' | 1029 | 1017 | -31 | A' | 1048 | |||
13 | A' | 961 | 950 | -14 | A' | 964 | |||
14 | A' | 892 | 882 | -80 | A' | 962 | |||
15 | A' | 802 | 793 | -111 | A' | 904 | |||
16 | A' | 687 | 679 | -13 | A' | 692 | |||
17 | A' | 585 | 579 | -24 | A' | 603 | |||
18 | A' | 148 | 147 | -107 | A' | 254 | |||
19 | A" | 3122 | 3086 | 47 | A" | 3039 | |||
20 | A" | 3001 | 2967 | -0 | A" | 2967 | |||
21 | A" | 2943 | 2910 | -17 | A" | 2927 | |||
22 | A" | 1437 | 1420 | -47 | A" | 1467 | |||
23 | A" | 1336 | 1321 | -111 | A" | 1432 | |||
24 | A" | 1278 | 1263 | -93 | A" | 1356 | |||
25 | A" | 1257 | 1243 | -59 | A" | 1302 | |||
26 | A" | 1183 | 1169 | -128 | A" | 1297 | |||
27 | A" | 1110 | 1097 | -110 | A" | 1207 | |||
28 | A" | 1018 | 1007 | -106 | A" | 1113 | |||
29 | A" | 923 | 912 | -170 | A" | 1082 | |||
30 | A" | 902 | 892 | -45 | A" | 937 | |||
31 | A" | 869 | 859 | 59 | A" | 800 | |||
32 | A" | 755 | 747 | 45 | A" | 702 | |||
33 | A" | 381 | 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.