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 | 3288 | 3079 | -2 | A1 | 3081 | |||
2 | A1 | 3276 | 3068 | 17 | A1 | 3051 | |||
3 | A1 | 3261 | 3054 | 21 | A1 | 3033 | |||
4 | A1 | 2201 | 2061 | -181 | A1 | 2242 | |||
5 | A1 | 1679 | 1573 | -29 | A1 | 1602 | |||
6 | A1 | 1552 | 1453 | -43 | A1 | 1496 | |||
7 | A1 | 1240 | 1161 | -32 | A1 | 1193 | |||
8 | A1 | 1227 | 1149 | -30 | A1 | 1179 | |||
9 | A1 | 1067 | 999 | -30 | A1 | 1029 | |||
10 | A1 | 1024 | 959 | -43 | A1 | 1002 | |||
11 | A1 | 777 | 728 | -34 | A1 | 762 | |||
12 | A1 | 464 | 435 | -27 | A1 | 462 | |||
13 | A2 | 920 | 862 | -113 | A2 | 975 | |||
14 | A2 | 840 | 787 | -58 | A2 | 845 | |||
15 | A2 | 389 | 365 | -34 | A2 | 399 | |||
16 | B1 | 923 | 864 | -126 | B1 | 990 | |||
17 | B1 | 887 | 831 | -91 | B1 | 922 | |||
18 | B1 | 736 | 689 | -67 | B1 | 756 | |||
19 | B1 | 546 | 511 | -177 | B1 | 688 | |||
20 | B1 | 497 | 465 | -77 | B1 | 542 | |||
21 | B1 | 365 | 342 | -30 | B1 | 372 | |||
22 | B1 | 141 | 132 | -9 | B1 | 141 | |||
23 | B2 | 3283 | 3075 | -12 | B2 | 3087 | |||
24 | B2 | 3269 | 3061 | 31 | B2 | 3030 | |||
25 | B2 | 1654 | 1549 | -42 | B2 | 1591 | |||
26 | B2 | 1507 | 1412 | -44 | B2 | 1456 | |||
27 | B2 | 1461 | 1368 | -10 | B2 | 1378 | |||
28 | B2 | 1366 | 1279 | -8 | B2 | 1287 | |||
29 | B2 | 1212 | 1135 | -19 | B2 | 1154 | |||
30 | B2 | 1123 | 1052 | -24 | B2 | 1076 | |||
31 | B2 | 638 | 597 | -23 | B2 | 620 | |||
32 | B2 | 545 | 511 | -38 | B2 | 549 | |||
33 | B2 | 161 | 151 | -16 | B2 | 167 |
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.