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' | 3184 | 3102 | 80 | A' | 3022 | |||
2 | A' | 3176 | 3094 | 124 | A' | 2970 | |||
3 | A' | 3090 | 3009 | 67 | A' | 2942 | |||
4 | A' | 3088 | 3008 | 68 | A' | 2940 | |||
5 | A' | 2992 | 2914 | 2 | A' | 2912 | |||
6 | A' | 1973 | 1921 | 185 | A' | 1736 | |||
7 | A' | 1422 | 1385 | -100 | A' | 1485 | |||
8 | A' | 1410 | 1373 | -100 | A' | 1473 | |||
9 | A' | 1407 | 1370 | -59 | A' | 1429 | |||
10 | A' | 1383 | 1347 | -52 | A' | 1399 | |||
11 | A' | 1362 | 1326 | -48 | A' | 1374 | |||
12 | A' | 1343 | 1308 | -62 | A' | 1370 | |||
13 | A' | 1312 | 1278 | 16 | A' | 1262 | |||
14 | A' | 1152 | 1122 | 9 | A' | 1113 | |||
15 | A' | 1115 | 1086 | 82 | A' | 1004 | |||
16 | A' | 1014 | 988 | A' | |||||
17 | A' | 990 | 964 | 26 | A' | 938 | |||
18 | A' | 910 | 886 | 39 | A' | 847 | |||
19 | A' | 609 | 593 | -42 | A' | 635 | |||
20 | A' | 424 | 413 | -28 | A' | 441 | |||
21 | A' | 386 | 376 | -2 | A' | 378 | |||
22 | A' | 201 | 196 | 36 | A' | 160 | |||
23 | A" | 3086 | 3006 | 18 | A" | 2988 | |||
24 | A" | 3084 | 3004 | 16 | A" | 2988 | |||
25 | A" | 2940 | 2863 | -122 | A" | 2985 | |||
26 | A" | 1402 | 1365 | -96 | A" | 1461 | |||
27 | A" | 1388 | 1352 | -99 | A" | 1451 | |||
28 | A" | 1131 | 1102 | -165 | A" | 1267 | |||
29 | A" | 1041 | 1014 | -146 | A" | 1160 | |||
30 | A" | 1007 | 981 | -67 | A" | 1048 | |||
31 | A" | 834 | 812 | 4 | A" | 808 | |||
32 | A" | 565 | 550 | -52 | A" | 602 | |||
33 | A" | 174 | 170 | -39 | A" | 209 | |||
34 | A" | 113 | 110 | -26 | A" | 136 | |||
35 | A" | 65 | 63 | A" | |||||
36 | A" | 40 | 39 | A" |
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.