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 | 3223 | 3223 | 653 | A1 | 2570 | 1 | ||
2 | A1 | 3180 | 3180 | 610 | A1 | 2570 | 2 | ||
3 | A1 | 3070 | 3070 | 595 | A1 | 2475 | 3 | ||
4 | A1 | 2477 | 2477 | 382 | A1 | 2095 | 4 | ||
5 | A1 | 1674 | 1674 | 230 | A1 | 1444 | 5 | ||
6 | A1 | 1330 | 1330 | 75 | A1 | 1255 | 6 | ||
7 | A1 | 1167 | 1167 | 22 | A1 | 1145 | 7 | ||
8 | A1 | 954 | 954 | -11 | A1 | 965 | 10 | ||
9 | A1 | 888 | 888 | -20 | A1 | 908 | 8 | ||
10 | A1 | 775 | 775 | -52 | A1 | 827 | 11 | ||
11 | A1 | 598 | 598 | -187 | A1 | 785 | 9 | ||
12 | A1 | 241 | 241 | -318 | A1 | 559 | 12 | ||
13 | A2 | 2523 | 2523 | 373 | A2 | 2150 | 13 | ||
14 | A2 | 1521 | 1521 | 213 | A2 | 1308 | 14 | ||
15 | A2 | 1210 | 1210 | 93 | A2 | 1117 | 15 | ||
16 | A2 | 1158 | 1158 | 135 | A2 | 1023 | 16 | ||
17 | A2 | 953 | 953 | 85 | A2 | 868 | 17 | ||
18 | A2 | 725 | 725 | -12 | A2 | 737 | 18 | ||
19 | A2 | 433 | 433 | -229 | A2 | 662 | 19 | ||
20 | B1 | 3178 | 3178 | 608 | B1 | 2570 | 20 | ||
21 | B1 | 2483 | 2483 | 333 | B1 | 2150 | 21 | ||
22 | B1 | 1606 | 1606 | 282 | B1 | 1324 | 22 | ||
23 | B1 | 1250 | 1250 | 54 | B1 | 1196 | 23 | ||
24 | B1 | 1140 | 1140 | 174 | B1 | 966 | 24 | ||
25 | B1 | 1029 | 1029 | 183 | B1 | 846 | 25 | ||
26 | B1 | 817 | 817 | ||||||
27 | B1 | 630 | 630 | ||||||
28 | B2 | 3223 | 3223 | 653 | B2 | 2570 | 28 | ||
29 | B2 | 3070 | 3070 | 595 | B2 | 2475 | 29 | ||
30 | B2 | 2520 | 2520 | 370 | B2 | 2150 | 30 | ||
31 | B2 | 1446 | 1446 | 58 | B2 | 1388 | 31 | ||
32 | B2 | 1315 | 1315 | 175 | B2 | 1140 | 33 | ||
33 | B2 | 1031 | 1031 | -33 | B2 | 1064 | 32 | ||
34 | B2 | 951 | 951 | 53 | B2 | 898 | 34 | ||
35 | B2 | 484 | 484 | 12 | B2 | 472 | 35 | ||
36 | B2 | 408 | 408 | 172 | 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.