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 | 2698 | 2603 | 33 | A1 | 2570 | 1 | ||
2 | A1 | 2672 | 2578 | 8 | A1 | 2570 | 2 | ||
3 | A1 | 2576 | 2485 | 10 | A1 | 2475 | 3 | ||
4 | A1 | 2215 | 2137 | 42 | A1 | 2095 | 4 | ||
5 | A1 | 1567 | 1512 | 68 | A1 | 1444 | 5 | ||
6 | A1 | 1149 | 1108 | -147 | A1 | 1255 | 6 | ||
7 | A1 | 966 | 933 | -212 | A1 | 1145 | 7 | ||
8 | A1 | 846 | 816 | -149 | A1 | 965 | 10 | ||
9 | A1 | 795 | 767 | -141 | A1 | 908 | 8 | ||
10 | A1 | 660 | 636 | -191 | A1 | 827 | 11 | ||
11 | A1 | 577 | 556 | -229 | A1 | 785 | 9 | ||
12 | A1 | 206 | 199 | -360 | A1 | 559 | 12 | ||
13 | A2 | 2256 | 2177 | 27 | A2 | 2150 | 13 | ||
14 | A2 | 1473 | 1421 | 113 | A2 | 1308 | 14 | ||
15 | A2 | 1041 | 1004 | -113 | A2 | 1117 | 15 | ||
16 | A2 | 1005 | 970 | -53 | A2 | 1023 | 16 | ||
17 | A2 | 896 | 865 | -3 | A2 | 868 | 17 | ||
18 | A2 | 694 | 670 | -67 | A2 | 737 | 18 | ||
19 | A2 | 410 | 395 | -267 | A2 | 662 | 19 | ||
20 | B1 | 2690 | 2596 | 26 | B1 | 2570 | 20 | ||
21 | B1 | 2224 | 2146 | -4 | B1 | 2150 | 21 | ||
22 | B1 | 1527 | 1474 | 150 | B1 | 1324 | 22 | ||
23 | B1 | 1057 | 1020 | -176 | B1 | 1196 | 23 | ||
24 | B1 | 969 | 935 | -31 | B1 | 966 | 24 | ||
25 | B1 | 894 | 863 | 17 | B1 | 846 | 25 | ||
26 | B1 | 735 | 709 | ||||||
27 | B1 | 576 | 556 | ||||||
28 | B2 | 2673 | 2579 | 9 | B2 | 2570 | 28 | ||
29 | B2 | 2572 | 2482 | 7 | B2 | 2475 | 29 | ||
30 | B2 | 2240 | 2162 | 12 | B2 | 2150 | 30 | ||
31 | B2 | 1321 | 1275 | -113 | B2 | 1388 | 31 | ||
32 | B2 | 1133 | 1093 | -47 | B2 | 1140 | 33 | ||
33 | B2 | 913 | 881 | -183 | B2 | 1064 | 32 | ||
34 | B2 | 865 | 835 | -63 | B2 | 898 | 34 | ||
35 | B2 | 535 | 517 | 45 | B2 | 472 | 35 | ||
36 | B2 | 346 | 334 | 98 | 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.