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 | 3241 | 3088 | -13 | A1 | 3101 | |||
2 | A1 | 3230 | 3078 | 11 | A1 | 3067 | |||
3 | A1 | 3206 | 3055 | 11 | A1 | 3044 | |||
4 | A1 | 1636 | 1559 | -37 | A1 | 1596 | |||
5 | A1 | 1516 | 1445 | -54 | A1 | 1499 | |||
6 | A1 | 1254 | 1195 | -25 | A1 | 1220 | |||
7 | A1 | 1167 | 1112 | -45 | A1 | 1157 | |||
8 | A1 | 1037 | 988 | -34 | A1 | 1022 | |||
9 | A1 | 1019 | 971 | -37 | A1 | 1008 | |||
10 | A1 | 820 | 781 | -27 | A1 | 808 | |||
11 | A1 | 516 | 491 | -28 | A1 | 519 | |||
12 | A2 | 944 | 899 | -71 | A2 | 970 | |||
13 | A2 | 824 | 785 | -41 | A2 | 826 | |||
14 | A2 | 404 | 385 | -20 | A2 | 405 | |||
15 | B1 | 919 | 876 | -121 | B1 | 997 | |||
16 | B1 | 878 | 836 | -58 | B1 | 894 | |||
17 | B1 | 756 | 721 | -33 | B1 | 754 | |||
18 | B1 | 557 | 531 | -154 | B1 | 685 | |||
19 | B1 | 463 | 441 | -59 | B1 | 500 | |||
20 | B1 | 231 | 220 | -22 | B1 | 242 | |||
21 | B2 | 3238 | 3085 | -6 | B2 | 3091 | |||
22 | B2 | 3216 | 3064 | 6 | B2 | 3058 | |||
23 | B2 | 1645 | 1567 | -36 | B2 | 1603 | |||
24 | B2 | 1473 | 1404 | -56 | B2 | 1460 | |||
25 | B2 | 1463 | 1394 | 71 | B2 | 1323 | |||
26 | B2 | 1301 | 1240 | 4 | B2 | 1236 | |||
27 | B2 | 1169 | 1114 | -43 | B2 | 1157 | |||
28 | B2 | 1085 | 1033 | -33 | B2 | 1066 | |||
29 | B2 | 613 | 584 | -30 | B2 | 614 | |||
30 | B2 | 403 | 384 | -21 | B2 | 405 |
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.