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 | 2687 | 2606 | 36 | A1 | 2570 | 1 | ||
2 | A1 | 2669 | 2589 | 19 | A1 | 2570 | 2 | ||
3 | A1 | 2577 | 2500 | 25 | A1 | 2475 | 3 | ||
4 | A1 | 2213 | 2146 | 51 | A1 | 2095 | 4 | ||
5 | A1 | 1554 | 1508 | 64 | A1 | 1444 | 5 | ||
6 | A1 | 1156 | 1121 | -134 | A1 | 1255 | 6 | ||
7 | A1 | 975 | 946 | -199 | A1 | 1145 | 7 | ||
8 | A1 | 845 | 820 | -145 | A1 | 965 | 10 | ||
9 | A1 | 792 | 768 | -140 | A1 | 908 | 8 | ||
10 | A1 | 661 | 642 | -185 | A1 | 827 | 11 | ||
11 | A1 | 549 | 533 | -252 | A1 | 785 | 9 | ||
12 | A1 | 213 | 206 | -353 | A1 | 559 | 12 | ||
13 | A2 | 2241 | 2173 | 23 | A2 | 2150 | 13 | ||
14 | A2 | 1451 | 1407 | 99 | A2 | 1308 | 14 | ||
15 | A2 | 1049 | 1018 | -99 | A2 | 1117 | 15 | ||
16 | A2 | 1011 | 981 | -42 | A2 | 1023 | 16 | ||
17 | A2 | 887 | 860 | -8 | A2 | 868 | 17 | ||
18 | A2 | 672 | 651 | -86 | A2 | 737 | 18 | ||
19 | A2 | 407 | 395 | -267 | A2 | 662 | 19 | ||
20 | B1 | 2678 | 2598 | 28 | B1 | 2570 | 20 | ||
21 | B1 | 2216 | 2150 | -0 | B1 | 2150 | 21 | ||
22 | B1 | 1522 | 1476 | 152 | B1 | 1324 | 22 | ||
23 | B1 | 1069 | 1037 | -159 | B1 | 1196 | 23 | ||
24 | B1 | 980 | 951 | -15 | B1 | 966 | 24 | ||
25 | B1 | 893 | 866 | 20 | B1 | 846 | 25 | ||
26 | B1 | 746 | 724 | ||||||
27 | B1 | 560 | 543 | ||||||
28 | B2 | 2670 | 2590 | 20 | B2 | 2570 | 28 | ||
29 | B2 | 2573 | 2496 | 21 | B2 | 2475 | 29 | ||
30 | B2 | 2230 | 2163 | 13 | B2 | 2150 | 30 | ||
31 | B2 | 1308 | 1269 | -119 | B2 | 1388 | 31 | ||
32 | B2 | 1139 | 1105 | -35 | B2 | 1140 | 33 | ||
33 | B2 | 919 | 892 | -172 | B2 | 1064 | 32 | ||
34 | B2 | 866 | 840 | -58 | B2 | 898 | 34 | ||
35 | B2 | 469 | 455 | -17 | B2 | 472 | 35 | ||
36 | B2 | 343 | 333 | 97 | 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.