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' | 3465 | 3324 | -32 | A' | 3356 | |||
2 | A' | 3162 | 3033 | 58 | A' | 2975 | |||
3 | A' | 3114 | 2988 | 61 | A' | 2927 | |||
4 | A' | 3100 | 2974 | 85 | A' | 2889 | |||
5 | A' | 2950 | 2830 | 6 | A' | 2824 | |||
6 | A' | 1577 | 1513 | 29 | A' | 1484 | |||
7 | A' | 1548 | 1485 | 38 | A' | 1447 | |||
8 | A' | 1411 | 1354 | 62 | A' | 1292 | |||
9 | A' | 1345 | 1291 | 18 | A' | 1273 | |||
10 | A' | 1249 | 1199 | -29 | A' | 1228 | |||
11 | A' | 1247 | 1196 | 15 | A' | 1181 | |||
12 | A' | 1080 | 1036 | 62 | A' | 974 | |||
13 | A' | 1024 | 982 | 62 | A' | 920 | |||
14 | A' | 943 | 905 | 4 | A' | 901 | |||
15 | A' | 895 | 859 | -12 | A' | 871 | |||
16 | A' | 842 | 808 | -24 | A' | 832 | |||
17 | A' | 735 | 706 | -83 | A' | 789 | |||
18 | A' | 550 | 528 | -51 | A' | 579 | |||
19 | A' | 284 | 273 | -26 | A' | 299 | |||
20 | A" | 3139 | 3012 | 45 | A" | 2967 | |||
21 | A" | 3106 | 2980 | 64 | A" | 2916 | |||
22 | A" | 3092 | 2967 | 88 | A" | 2879 | |||
23 | A" | 2943 | 2824 | 6 | A" | 2818 | |||
24 | A" | 1557 | 1494 | 35 | A" | 1459 | |||
25 | A" | 1528 | 1466 | 54 | A" | 1412 | |||
26 | A" | 1458 | 1399 | 58 | A" | 1341 | |||
27 | A" | 1361 | 1306 | 38 | A" | 1268 | |||
28 | A" | 1334 | 1280 | 69 | A" | 1211 | |||
29 | A" | 1278 | 1226 | 23 | A" | 1203 | |||
30 | A" | 1213 | 1164 | -7 | A" | 1171 | |||
31 | A" | 1129 | 1083 | -16 | A" | 1099 | |||
32 | A" | 1108 | 1063 | 40 | A" | 1023 | |||
33 | A" | 928 | 891 | 8 | A" | 883 | |||
34 | A" | 888 | 852 | 4 | A" | 848 | |||
35 | A" | 648 | 622 | 22 | A" | 600 | |||
36 | A" | 30 | 29 | -36 | A" | 65 |
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.