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 | 2705 | 2656 | 86 | A1 | 2570 | 1 | ||
2 | A1 | 2673 | 2625 | 55 | A1 | 2570 | 2 | ||
3 | A1 | 2568 | 2522 | 47 | A1 | 2475 | 3 | ||
4 | A1 | 2167 | 2128 | 33 | A1 | 2095 | 4 | ||
5 | A1 | 1548 | 1520 | 76 | A1 | 1444 | 5 | ||
6 | A1 | 1132 | 1112 | -143 | A1 | 1255 | 6 | ||
7 | A1 | 957 | 940 | -205 | A1 | 1145 | 7 | ||
8 | A1 | 879 | 863 | -102 | A1 | 965 | 10 | ||
9 | A1 | 813 | 798 | -110 | A1 | 908 | 8 | ||
10 | A1 | 684 | 671 | -156 | A1 | 827 | 11 | ||
11 | A1 | 632 | 621 | -164 | A1 | 785 | 9 | ||
12 | A1 | 259 | 254 | -305 | A1 | 559 | 12 | ||
13 | A2 | 2216 | 2176 | 26 | A2 | 2150 | 13 | ||
14 | A2 | 1462 | 1435 | 127 | A2 | 1308 | 14 | ||
15 | A2 | 1090 | 1070 | -47 | A2 | 1117 | 15 | ||
16 | A2 | 1005 | 987 | -36 | A2 | 1023 | 16 | ||
17 | A2 | 929 | 912 | 44 | A2 | 868 | 17 | ||
18 | A2 | 714 | 702 | -35 | A2 | 737 | 18 | ||
19 | A2 | 411 | 404 | -258 | A2 | 662 | 19 | ||
20 | B1 | 2699 | 2650 | 80 | B1 | 2570 | 20 | ||
21 | B1 | 2188 | 2149 | -1 | B1 | 2150 | 21 | ||
22 | B1 | 1500 | 1473 | 149 | B1 | 1324 | 22 | ||
23 | B1 | 1087 | 1067 | -129 | B1 | 1196 | 23 | ||
24 | B1 | 1027 | 1008 | 42 | B1 | 966 | 24 | ||
25 | B1 | 901 | 885 | 39 | B1 | 846 | 25 | ||
26 | B1 | 698 | 685 | ||||||
27 | B1 | 622 | 611 | ||||||
28 | B2 | 2677 | 2628 | 58 | B2 | 2570 | 28 | ||
29 | B2 | 2571 | 2524 | 49 | B2 | 2475 | 29 | ||
30 | B2 | 2194 | 2154 | 4 | B2 | 2150 | 30 | ||
31 | B2 | 1312 | 1288 | -100 | B2 | 1388 | 31 | ||
32 | B2 | 1113 | 1092 | -48 | B2 | 1140 | 33 | ||
33 | B2 | 882 | 866 | -198 | B2 | 1064 | 32 | ||
34 | B2 | 854 | 838 | -60 | B2 | 898 | 34 | ||
35 | B2 | 613 | 602 | 130 | B2 | 472 | 35 | ||
36 | B2 | 373 | 366 | 130 | 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.