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' | 3228 | 3114 | 48 | A' | 3066 | |||
2 | A' | 3134 | 3024 | 66 | A' | 2958 | |||
3 | A' | 3093 | 2984 | 68 | A' | 2916 | |||
4 | A' | 3074 | 2966 | 64 | A' | 2902 | |||
5 | A' | 3038 | 2931 | 79 | A' | 2852 | |||
6 | A' | 1686 | 1626 | 10 | A' | 1616 | |||
7 | A' | 1560 | 1505 | 38 | A' | 1467 | |||
8 | A' | 1538 | 1484 | 35 | A' | 1449 | |||
9 | A' | 1335 | 1288 | -14 | A' | 1302 | |||
10 | A' | 1271 | 1226 | -58 | A' | 1284 | |||
11 | A' | 1165 | 1124 | -89 | A' | 1213 | |||
12 | A' | 1085 | 1047 | -1 | A' | 1048 | |||
13 | A' | 963 | 929 | -35 | A' | 964 | |||
14 | A' | 890 | 858 | -104 | A' | 962 | |||
15 | A' | 824 | 795 | -109 | A' | 904 | |||
16 | A' | 728 | 702 | 10 | A' | 692 | |||
17 | A' | 633 | 611 | 8 | A' | 603 | |||
18 | A' | 120 | 115 | -139 | A' | 254 | |||
19 | A" | 3199 | 3087 | 48 | A" | 3039 | |||
20 | A" | 3082 | 2974 | 7 | A" | 2967 | |||
21 | A" | 3038 | 2931 | 4 | A" | 2927 | |||
22 | A" | 1543 | 1489 | 22 | A" | 1467 | |||
23 | A" | 1396 | 1347 | -85 | A" | 1432 | |||
24 | A" | 1358 | 1310 | -46 | A" | 1356 | |||
25 | A" | 1338 | 1291 | -11 | A" | 1302 | |||
26 | A" | 1244 | 1200 | -97 | A" | 1297 | |||
27 | A" | 1202 | 1160 | -47 | A" | 1207 | |||
28 | A" | 1032 | 996 | -117 | A" | 1113 | |||
29 | A" | 993 | 958 | -124 | A" | 1082 | |||
30 | A" | 920 | 888 | -49 | A" | 937 | |||
31 | A" | 888 | 857 | 57 | A" | 800 | |||
32 | A" | 797 | 769 | 67 | A" | 702 | |||
33 | A" | 388 | 374 | -13 | 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.