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 | 2731 | 2731 | 161 | A1 | 2570 | 1 | ||
2 | A1 | 2714 | 2714 | 144 | A1 | 2570 | 2 | ||
3 | A1 | 2624 | 2624 | 149 | A1 | 2475 | 3 | ||
4 | A1 | 2275 | 2275 | 180 | A1 | 2095 | 4 | ||
5 | A1 | 1591 | 1591 | 147 | A1 | 1444 | 5 | ||
6 | A1 | 1178 | 1178 | -77 | A1 | 1255 | 6 | ||
7 | A1 | 996 | 996 | -149 | A1 | 1145 | 7 | ||
8 | A1 | 860 | 860 | -105 | A1 | 965 | 10 | ||
9 | A1 | 815 | 815 | -93 | A1 | 908 | 8 | ||
10 | A1 | 678 | 678 | -149 | A1 | 827 | 11 | ||
11 | A1 | 590 | 590 | -195 | A1 | 785 | 9 | ||
12 | A1 | 235 | 235 | -324 | A1 | 559 | 12 | ||
13 | A2 | 2303 | 2303 | 153 | A2 | 2150 | 13 | ||
14 | A2 | 1492 | 1492 | 184 | A2 | 1308 | 14 | ||
15 | A2 | 1065 | 1065 | -52 | A2 | 1117 | 15 | ||
16 | A2 | 1026 | 1026 | 3 | A2 | 1023 | 16 | ||
17 | A2 | 902 | 902 | 34 | A2 | 868 | 17 | ||
18 | A2 | 695 | 695 | -42 | A2 | 737 | 18 | ||
19 | A2 | 417 | 417 | -245 | A2 | 662 | 19 | ||
20 | B1 | 2720 | 2720 | 150 | B1 | 2570 | 20 | ||
21 | B1 | 2274 | 2274 | 124 | B1 | 2150 | 21 | ||
22 | B1 | 1545 | 1545 | 221 | B1 | 1324 | 22 | ||
23 | B1 | 1080 | 1080 | -116 | B1 | 1196 | 23 | ||
24 | B1 | 1007 | 1007 | 41 | B1 | 966 | 24 | ||
25 | B1 | 910 | 910 | 64 | B1 | 846 | 25 | ||
26 | B1 | 745 | 745 | ||||||
27 | B1 | 594 | 594 | ||||||
28 | B2 | 2716 | 2716 | 146 | B2 | 2570 | 28 | ||
29 | B2 | 2619 | 2619 | 144 | B2 | 2475 | 29 | ||
30 | B2 | 2293 | 2293 | 143 | B2 | 2150 | 30 | ||
31 | B2 | 1347 | 1347 | -41 | B2 | 1388 | 31 | ||
32 | B2 | 1160 | 1160 | 20 | B2 | 1140 | 33 | ||
33 | B2 | 928 | 928 | -136 | B2 | 1064 | 32 | ||
34 | B2 | 879 | 879 | -19 | B2 | 898 | 34 | ||
35 | B2 | 553 | 553 | 81 | B2 | 472 | 35 | ||
36 | B2 | 377 | 377 | 141 | 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.