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 | 2765 | 2595 | 25 | A1 | 2570 | 1 | ||
2 | A1 | 2746 | 2577 | 7 | A1 | 2570 | 2 | ||
3 | A1 | 2653 | 2490 | 15 | A1 | 2475 | 3 | ||
4 | A1 | 2326 | 2183 | 88 | A1 | 2095 | 4 | ||
5 | A1 | 1627 | 1527 | 83 | A1 | 1444 | 5 | ||
6 | A1 | 1219 | 1145 | -110 | A1 | 1255 | 6 | ||
7 | A1 | 1070 | 1004 | -141 | A1 | 1145 | 7 | ||
8 | A1 | 896 | 841 | -124 | A1 | 965 | 10 | ||
9 | A1 | 838 | 786 | -122 | A1 | 908 | 8 | ||
10 | A1 | 720 | 675 | -152 | A1 | 827 | 11 | ||
11 | A1 | 598 | 561 | -224 | A1 | 785 | 9 | ||
12 | A1 | 240 | 225 | -334 | A1 | 559 | 12 | ||
13 | A2 | 2362 | 2217 | 67 | A2 | 2150 | 13 | ||
14 | A2 | 1526 | 1432 | 124 | A2 | 1308 | 14 | ||
15 | A2 | 1138 | 1068 | -49 | A2 | 1117 | 15 | ||
16 | A2 | 1061 | 996 | -27 | A2 | 1023 | 16 | ||
17 | A2 | 960 | 901 | 33 | A2 | 868 | 17 | ||
18 | A2 | 710 | 666 | -71 | A2 | 737 | 18 | ||
19 | A2 | 443 | 416 | -246 | A2 | 662 | 19 | ||
20 | B1 | 2758 | 2588 | 18 | B1 | 2570 | 20 | ||
21 | B1 | 2326 | 2183 | 33 | B1 | 2150 | 21 | ||
22 | B1 | 1585 | 1487 | 163 | B1 | 1324 | 22 | ||
23 | B1 | 1160 | 1089 | -107 | B1 | 1196 | 23 | ||
24 | B1 | 1053 | 988 | 22 | B1 | 966 | 24 | ||
25 | B1 | 955 | 896 | 50 | B1 | 846 | 25 | ||
26 | B1 | 801 | 752 | ||||||
27 | B1 | 605 | 568 | ||||||
28 | B2 | 2747 | 2578 | 8 | B2 | 2570 | 28 | ||
29 | B2 | 2650 | 2487 | 12 | B2 | 2475 | 29 | ||
30 | B2 | 2348 | 2204 | 54 | B2 | 2150 | 30 | ||
31 | B2 | 1373 | 1289 | -99 | B2 | 1388 | 31 | ||
32 | B2 | 1201 | 1127 | -13 | B2 | 1140 | 33 | ||
33 | B2 | 986 | 926 | -138 | B2 | 1064 | 32 | ||
34 | B2 | 918 | 862 | -36 | B2 | 898 | 34 | ||
35 | B2 | 517 | 485 | 13 | B2 | 472 | 35 | ||
36 | B2 | 387 | 363 | 127 | 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.