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 | A1 | 3124 | 3008 | 55 | A1 | 2953 | from fit | ||
2 | A1 | 3046 | 2934 | 62 | A1 | 2872 | |||
3 | A1 | 2965 | 2855 | -7 | A1 | 2862 | |||
4 | A1 | 1534 | 1477 | -15 | A1 | 1492 | |||
5 | A1 | 1499 | 1443 | -11 | A1 | 1454 | |||
6 | A1 | 1450 | 1397 | -22 | A1 | 1419 | |||
7 | A1 | 1395 | 1344 | -27 | A1 | 1371 | |||
8 | A1 | 1184 | 1140 | -4 | A1 | 1144 | |||
9 | A1 | 1065 | 1026 | -52 | A1 | 1078 | |||
10 | A1 | 864 | 832 | -16 | A1 | 848 | |||
11 | A1 | 439 | 423 | -20 | A1 | 443 | |||
12 | A1 | 192 | 185 | -55 | A1 | 240 | |||
13 | A2 | 3126 | 3011 | 31 | A2 | 2980 | |||
14 | A2 | 2986 | 2876 | -59 | A2 | 2935 | |||
15 | A2 | 1476 | 1421 | -32 | A2 | 1453 | |||
16 | A2 | 1293 | 1245 | -31 | A2 | 1276 | |||
17 | A2 | 1167 | 1124 | -11 | A2 | 1135 | |||
18 | A2 | 817 | 787 | -7 | A2 | 794 | |||
19 | A2 | 249 | 240 | 10 | A2 | 230 | |||
20 | A2 | 101 | 97 | -40 | A2 | 137 | |||
21 | B1 | 3126 | 3011 | 30 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 2983 | 2873 | -63 | B1 | 2936 | |||
23 | B1 | 1476 | 1422 | -31 | B1 | 1453 | |||
24 | B1 | 1298 | 1250 | -28 | B1 | 1278 | |||
25 | B1 | 1198 | 1154 | -16 | B1 | 1170 | |||
26 | B1 | 830 | 799 | -24 | B1 | 823 | |||
27 | B1 | 256 | 247 | 2 | B1 | 245 | |||
28 | B1 | 104 | 100 | -26 | B1 | 126 | |||
29 | B2 | 3123 | 3008 | 55 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3046 | 2933 | 61 | B2 | 2872 | |||
31 | B2 | 2953 | 2844 | -16 | B2 | 2860 | |||
32 | B2 | 1514 | 1458 | -23 | B2 | 1481 | |||
33 | B2 | 1496 | 1440 | -14 | B2 | 1454 | |||
34 | B2 | 1409 | 1357 | -24 | B2 | 1381 | |||
35 | B2 | 1376 | 1325 | -29 | B2 | 1354 | |||
36 | B2 | 1173 | 1130 | -0 | B2 | 1130 | |||
37 | B2 | 1100 | 1060 | 13 | B2 | 1047 | |||
38 | B2 | 951 | 916 | -7 | B2 | 923 | |||
39 | B2 | 433 | 417 | -24 | B2 | 441 |
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.