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 | 2734 | 2612 | 42 | A1 | 2570 | 1 | ||
2 | A1 | 2714 | 2592 | 22 | A1 | 2570 | 2 | ||
3 | A1 | 2623 | 2506 | 31 | A1 | 2475 | 3 | ||
4 | A1 | 2290 | 2187 | 92 | A1 | 2095 | 4 | ||
5 | A1 | 1606 | 1535 | 91 | A1 | 1444 | 5 | ||
6 | A1 | 1205 | 1151 | -104 | A1 | 1255 | 6 | ||
7 | A1 | 1050 | 1003 | -142 | A1 | 1145 | 7 | ||
8 | A1 | 877 | 837 | -128 | A1 | 965 | 10 | ||
9 | A1 | 817 | 780 | -128 | A1 | 908 | 8 | ||
10 | A1 | 700 | 669 | -158 | A1 | 827 | 11 | ||
11 | A1 | 567 | 542 | -243 | A1 | 785 | 9 | ||
12 | A1 | 236 | 225 | -334 | A1 | 559 | 12 | ||
13 | A2 | 2319 | 2215 | 65 | A2 | 2150 | 13 | ||
14 | A2 | 1512 | 1444 | 136 | A2 | 1308 | 14 | ||
15 | A2 | 1119 | 1069 | -48 | A2 | 1117 | 15 | ||
16 | A2 | 1051 | 1004 | -19 | A2 | 1023 | 16 | ||
17 | A2 | 930 | 888 | 20 | A2 | 868 | 17 | ||
18 | A2 | 685 | 654 | -83 | A2 | 737 | 18 | ||
19 | A2 | 419 | 401 | -261 | A2 | 662 | 19 | ||
20 | B1 | 2724 | 2603 | 33 | B1 | 2570 | 20 | ||
21 | B1 | 2284 | 2182 | 32 | B1 | 2150 | 21 | ||
22 | B1 | 1572 | 1501 | 177 | B1 | 1324 | 22 | ||
23 | B1 | 1139 | 1088 | -108 | B1 | 1196 | 23 | ||
24 | B1 | 1037 | 991 | 25 | B1 | 966 | 24 | ||
25 | B1 | 936 | 894 | 48 | B1 | 846 | 25 | ||
26 | B1 | 786 | 751 | ||||||
27 | B1 | 585 | 559 | ||||||
28 | B2 | 2714 | 2593 | 23 | B2 | 2570 | 28 | ||
29 | B2 | 2619 | 2502 | 27 | B2 | 2475 | 29 | ||
30 | B2 | 2310 | 2206 | 56 | B2 | 2150 | 30 | ||
31 | B2 | 1364 | 1303 | -85 | B2 | 1388 | 31 | ||
32 | B2 | 1186 | 1133 | -7 | B2 | 1140 | 33 | ||
33 | B2 | 972 | 929 | -135 | B2 | 1064 | 32 | ||
34 | B2 | 895 | 855 | -43 | B2 | 898 | 34 | ||
35 | B2 | 453 | 432 | -40 | B2 | 472 | 35 | ||
36 | B2 | 356 | 340 | 104 | 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.