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' | 3196 | 3045 | 62 | A' | 2983 | |||
2 | A' | 3163 | 3013 | 30 | A' | 2983 | |||
3 | A' | 3080 | 2934 | 24 | A' | 2910 | |||
4 | A' | 3068 | 2923 | 13 | A' | 2910 | |||
5 | A' | 3053 | 2908 | 24 | A' | 2884 | |||
6 | A' | 1839 | 1752 | 36 | A' | 1716 | |||
7 | A' | 1503 | 1431 | -29 | A' | 1460 | |||
8 | A' | 1473 | 1403 | -19 | A' | 1422 | |||
9 | A' | 1455 | 1386 | -27 | A' | 1413 | |||
10 | A' | 1425 | 1358 | -15 | A' | 1373 | |||
11 | A' | 1405 | 1338 | -8 | A' | 1346 | |||
12 | A' | 1381 | 1316 | 53 | A' | 1263 | |||
13 | A' | 1202 | 1145 | -37 | A' | 1182 | |||
14 | A' | 1118 | 1065 | -24 | A' | 1089 | |||
15 | A' | 1016 | 968 | -29 | A' | 997 | |||
16 | A' | 955 | 910 | -29 | A' | 939 | |||
17 | A' | 777 | 740 | -20 | A' | 760 | |||
18 | A' | 596 | 568 | -22 | A' | 590 | |||
19 | A' | 410 | 391 | -22 | A' | 413 | |||
20 | A' | 248 | 236 | -24 | A' | 260 | |||
21 | A" | 3169 | 3018 | 35 | A" | 2983 | |||
22 | A" | 3141 | 2993 | 10 | A" | 2983 | |||
23 | A" | 3091 | 2945 | 4 | A" | 2941 | |||
24 | A" | 1498 | 1427 | -33 | A" | 1460 | |||
25 | A" | 1483 | 1413 | 0 | A" | 1413 | |||
26 | A" | 1284 | 1223 | -40 | A" | 1263 | |||
27 | A" | 1131 | 1077 | -31 | A" | 1108 | |||
28 | A" | 948 | 903 | -49 | A" | 952 | |||
29 | A" | 745 | 710 | -58 | A" | 768 | |||
30 | A" | 463 | 441 | -19 | A" | 460 | |||
31 | A" | 168 | 160 | -41 | A" | 201 | |||
32 | A" | 43i | 41i | -147 | A" | 106 | |||
33 | A" | 133i | 126i | -213 | A" | 87 |
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.