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 | 2697 | 2593 | 23 | A1 | 2570 | 1 | ||
2 | A1 | 2665 | 2562 | -8 | A1 | 2570 | 2 | ||
3 | A1 | 2577 | 2477 | 2 | A1 | 2475 | 3 | ||
4 | A1 | 2226 | 2140 | 45 | A1 | 2095 | 4 | ||
5 | A1 | 1587 | 1525 | 81 | A1 | 1444 | 5 | ||
6 | A1 | 1165 | 1120 | -135 | A1 | 1255 | 6 | ||
7 | A1 | 979 | 940 | -205 | A1 | 1145 | 7 | ||
8 | A1 | 855 | 822 | -143 | A1 | 965 | 10 | ||
9 | A1 | 807 | 775 | -133 | A1 | 908 | 8 | ||
10 | A1 | 669 | 643 | -184 | A1 | 827 | 11 | ||
11 | A1 | 595 | 572 | -213 | A1 | 785 | 9 | ||
12 | A1 | 203 | 196 | -363 | A1 | 559 | 12 | ||
13 | A2 | 2268 | 2180 | 30 | A2 | 2150 | 13 | ||
14 | A2 | 1495 | 1437 | 129 | A2 | 1308 | 14 | ||
15 | A2 | 1065 | 1023 | -94 | A2 | 1117 | 15 | ||
16 | A2 | 1023 | 983 | -40 | A2 | 1023 | 16 | ||
17 | A2 | 921 | 885 | 17 | A2 | 868 | 17 | ||
18 | A2 | 707 | 679 | -58 | A2 | 737 | 18 | ||
19 | A2 | 416 | 400 | -262 | A2 | 662 | 19 | ||
20 | B1 | 2690 | 2586 | 16 | B1 | 2570 | 20 | ||
21 | B1 | 2238 | 2151 | 1 | B1 | 2150 | 21 | ||
22 | B1 | 1539 | 1479 | 155 | B1 | 1324 | 22 | ||
23 | B1 | 1078 | 1036 | -160 | B1 | 1196 | 23 | ||
24 | B1 | 991 | 953 | -13 | B1 | 966 | 24 | ||
25 | B1 | 913 | 878 | 32 | B1 | 846 | 25 | ||
26 | B1 | 743 | 714 | ||||||
27 | B1 | 592 | 569 | ||||||
28 | B2 | 2667 | 2563 | -7 | B2 | 2570 | 28 | ||
29 | B2 | 2574 | 2474 | -1 | B2 | 2475 | 29 | ||
30 | B2 | 2249 | 2162 | 12 | B2 | 2150 | 30 | ||
31 | B2 | 1342 | 1290 | -98 | B2 | 1388 | 31 | ||
32 | B2 | 1151 | 1107 | -33 | B2 | 1140 | 33 | ||
33 | B2 | 928 | 892 | -172 | B2 | 1064 | 32 | ||
34 | B2 | 882 | 847 | -51 | B2 | 898 | 34 | ||
35 | B2 | 563 | 541 | 69 | B2 | 472 | 35 | ||
36 | B2 | 352 | 338 | 102 | B2 | 236 | 36 |
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.