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 | 2737 | 2642 | 72 | A1 | 2570 | 1 | ||
2 | A1 | 2714 | 2620 | 50 | A1 | 2570 | 2 | ||
3 | A1 | 2593 | 2503 | 28 | A1 | 2475 | 3 | ||
4 | A1 | 2201 | 2125 | 30 | A1 | 2095 | 4 | ||
5 | A1 | 1483 | 1431 | -13 | A1 | 1444 | 5 | ||
6 | A1 | 1150 | 1110 | -145 | A1 | 1255 | 6 | ||
7 | A1 | 1030 | 994 | -151 | A1 | 1145 | 7 | ||
8 | A1 | 863 | 833 | -132 | A1 | 965 | 10 | ||
9 | A1 | 786 | 759 | -149 | A1 | 908 | 8 | ||
10 | A1 | 711 | 687 | -140 | A1 | 827 | 11 | ||
11 | A1 | 548 | 529 | -256 | A1 | 785 | 9 | ||
12 | A1 | 241 | 232 | -327 | A1 | 559 | 12 | ||
13 | A2 | 2227 | 2150 | -0 | A2 | 2150 | 13 | ||
14 | A2 | 1410 | 1361 | 53 | A2 | 1308 | 14 | ||
15 | A2 | 1108 | 1069 | -48 | A2 | 1117 | 15 | ||
16 | A2 | 1054 | 1018 | -5 | A2 | 1023 | 16 | ||
17 | A2 | 877 | 847 | -21 | A2 | 868 | 17 | ||
18 | A2 | 656 | 633 | -104 | A2 | 737 | 18 | ||
19 | A2 | 428 | 413 | -249 | A2 | 662 | 19 | ||
20 | B1 | 2724 | 2629 | 59 | B1 | 2570 | 20 | ||
21 | B1 | 2186 | 2110 | -40 | B1 | 2150 | 21 | ||
22 | B1 | 1462 | 1412 | 88 | B1 | 1324 | 22 | ||
23 | B1 | 1126 | 1087 | -109 | B1 | 1196 | 23 | ||
24 | B1 | 1048 | 1012 | 46 | B1 | 966 | 24 | ||
25 | B1 | 915 | 883 | 37 | B1 | 846 | 25 | ||
26 | B1 | 768 | 741 | ||||||
27 | B1 | 562 | 543 | ||||||
28 | B2 | 2712 | 2618 | 48 | B2 | 2570 | 28 | ||
29 | B2 | 2589 | 2499 | 24 | B2 | 2475 | 29 | ||
30 | B2 | 2230 | 2152 | 2 | B2 | 2150 | 30 | ||
31 | B2 | 1282 | 1237 | -151 | B2 | 1388 | 31 | ||
32 | B2 | 1130 | 1091 | -49 | B2 | 1140 | 33 | ||
33 | B2 | 959 | 926 | -138 | B2 | 1064 | 32 | ||
34 | B2 | 831 | 802 | -96 | B2 | 898 | 34 | ||
35 | B2 | 443 | 428 | -44 | B2 | 472 | 35 | ||
36 | B2 | 343 | 331 | 95 | 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.