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 | 2722 | 2605 | 35 | A1 | 2570 | 1 | ||
2 | A1 | 2701 | 2584 | 14 | A1 | 2570 | 2 | ||
3 | A1 | 2609 | 2496 | 21 | A1 | 2475 | 3 | ||
4 | A1 | 2284 | 2185 | 90 | A1 | 2095 | 4 | ||
5 | A1 | 1590 | 1521 | 77 | A1 | 1444 | 5 | ||
6 | A1 | 1187 | 1136 | -119 | A1 | 1255 | 6 | ||
7 | A1 | 1023 | 979 | -166 | A1 | 1145 | 7 | ||
8 | A1 | 865 | 828 | -137 | A1 | 965 | 10 | ||
9 | A1 | 806 | 771 | -137 | A1 | 908 | 8 | ||
10 | A1 | 683 | 654 | -173 | A1 | 827 | 11 | ||
11 | A1 | 565 | 540 | -245 | A1 | 785 | 9 | ||
12 | A1 | 225 | 216 | -343 | A1 | 559 | 12 | ||
13 | A2 | 2314 | 2213 | 63 | A2 | 2150 | 13 | ||
14 | A2 | 1497 | 1432 | 124 | A2 | 1308 | 14 | ||
15 | A2 | 1087 | 1040 | -77 | A2 | 1117 | 15 | ||
16 | A2 | 1036 | 991 | -32 | A2 | 1023 | 16 | ||
17 | A2 | 913 | 874 | 6 | A2 | 868 | 17 | ||
18 | A2 | 682 | 653 | -84 | A2 | 737 | 18 | ||
19 | A2 | 414 | 396 | -266 | A2 | 662 | 19 | ||
20 | B1 | 2713 | 2595 | 25 | B1 | 2570 | 20 | ||
21 | B1 | 2276 | 2177 | 27 | B1 | 2150 | 21 | ||
22 | B1 | 1557 | 1489 | 165 | B1 | 1324 | 22 | ||
23 | B1 | 1107 | 1059 | -137 | B1 | 1196 | 23 | ||
24 | B1 | 1016 | 972 | 6 | B1 | 966 | 24 | ||
25 | B1 | 916 | 876 | 30 | B1 | 846 | 25 | ||
26 | B1 | 772 | 738 | ||||||
27 | B1 | 578 | 553 | ||||||
28 | B2 | 2702 | 2585 | 15 | B2 | 2570 | 28 | ||
29 | B2 | 2605 | 2493 | 18 | B2 | 2475 | 29 | ||
30 | B2 | 2306 | 2206 | 56 | B2 | 2150 | 30 | ||
31 | B2 | 1346 | 1288 | -100 | B2 | 1388 | 31 | ||
32 | B2 | 1169 | 1119 | -21 | B2 | 1140 | 33 | ||
33 | B2 | 954 | 913 | -151 | B2 | 1064 | 32 | ||
34 | B2 | 883 | 845 | -53 | B2 | 898 | 34 | ||
35 | B2 | 463 | 443 | -29 | B2 | 472 | 35 | ||
36 | B2 | 351 | 336 | 100 | 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.