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 | 2720 | 2606 | 36 | A1 | 2570 | 1 | ||
2 | A1 | 2699 | 2586 | 16 | A1 | 2570 | 2 | ||
3 | A1 | 2605 | 2496 | 21 | A1 | 2475 | 3 | ||
4 | A1 | 2248 | 2154 | 59 | A1 | 2095 | 4 | ||
5 | A1 | 1572 | 1506 | 62 | A1 | 1444 | 5 | ||
6 | A1 | 1175 | 1126 | -129 | A1 | 1255 | 6 | ||
7 | A1 | 995 | 953 | -192 | A1 | 1145 | 7 | ||
8 | A1 | 854 | 818 | -147 | A1 | 965 | 10 | ||
9 | A1 | 801 | 767 | -141 | A1 | 908 | 8 | ||
10 | A1 | 674 | 645 | -182 | A1 | 827 | 11 | ||
11 | A1 | 562 | 538 | -247 | A1 | 785 | 9 | ||
12 | A1 | 222 | 213 | -346 | A1 | 559 | 12 | ||
13 | A2 | 2280 | 2185 | 35 | A2 | 2150 | 13 | ||
14 | A2 | 1474 | 1412 | 104 | A2 | 1308 | 14 | ||
15 | A2 | 1067 | 1023 | -94 | A2 | 1117 | 15 | ||
16 | A2 | 1025 | 982 | -41 | A2 | 1023 | 16 | ||
17 | A2 | 901 | 863 | -5 | A2 | 868 | 17 | ||
18 | A2 | 683 | 654 | -83 | A2 | 737 | 18 | ||
19 | A2 | 415 | 397 | -265 | A2 | 662 | 19 | ||
20 | B1 | 2710 | 2597 | 27 | B1 | 2570 | 20 | ||
21 | B1 | 2250 | 2156 | 6 | B1 | 2150 | 21 | ||
22 | B1 | 1537 | 1473 | 149 | B1 | 1324 | 22 | ||
23 | B1 | 1085 | 1040 | -156 | B1 | 1196 | 23 | ||
24 | B1 | 996 | 954 | -12 | B1 | 966 | 24 | ||
25 | B1 | 908 | 870 | 24 | B1 | 846 | 25 | ||
26 | B1 | 755 | 724 | ||||||
27 | B1 | 572 | 548 | ||||||
28 | B2 | 2700 | 2587 | 17 | B2 | 2570 | 28 | ||
29 | B2 | 2601 | 2492 | 17 | B2 | 2475 | 29 | ||
30 | B2 | 2268 | 2173 | 23 | B2 | 2150 | 30 | ||
31 | B2 | 1326 | 1270 | -118 | B2 | 1388 | 31 | ||
32 | B2 | 1156 | 1108 | -32 | B2 | 1140 | 33 | ||
33 | B2 | 934 | 895 | -169 | B2 | 1064 | 32 | ||
34 | B2 | 875 | 839 | -59 | B2 | 898 | 34 | ||
35 | B2 | 480 | 460 | -12 | B2 | 472 | 35 | ||
36 | B2 | 354 | 339 | 103 | 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.