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 | 2739 | 2628 | 58 | A1 | 2570 | 1 | ||
2 | A1 | 2721 | 2610 | 40 | A1 | 2570 | 2 | ||
3 | A1 | 2632 | 2526 | 51 | A1 | 2475 | 3 | ||
4 | A1 | 2275 | 2182 | 87 | A1 | 2095 | 4 | ||
5 | A1 | 1601 | 1536 | 92 | A1 | 1444 | 5 | ||
6 | A1 | 1193 | 1145 | -110 | A1 | 1255 | 6 | ||
7 | A1 | 1027 | 985 | -160 | A1 | 1145 | 7 | ||
8 | A1 | 863 | 828 | -137 | A1 | 965 | 10 | ||
9 | A1 | 809 | 776 | -132 | A1 | 908 | 8 | ||
10 | A1 | 683 | 656 | -171 | A1 | 827 | 11 | ||
11 | A1 | 571 | 548 | -237 | A1 | 785 | 9 | ||
12 | A1 | 205 | 197 | -362 | A1 | 559 | 12 | ||
13 | A2 | 2304 | 2210 | 60 | A2 | 2150 | 13 | ||
14 | A2 | 1484 | 1423 | 115 | A2 | 1308 | 14 | ||
15 | A2 | 1111 | 1066 | -51 | A2 | 1117 | 15 | ||
16 | A2 | 1049 | 1006 | -17 | A2 | 1023 | 16 | ||
17 | A2 | 909 | 872 | 4 | A2 | 868 | 17 | ||
18 | A2 | 687 | 659 | -78 | A2 | 737 | 18 | ||
19 | A2 | 401 | 385 | -277 | A2 | 662 | 19 | ||
20 | B1 | 2731 | 2620 | 50 | B1 | 2570 | 20 | ||
21 | B1 | 2275 | 2183 | 33 | B1 | 2150 | 21 | ||
22 | B1 | 1551 | 1488 | 164 | B1 | 1324 | 22 | ||
23 | B1 | 1132 | 1086 | -110 | B1 | 1196 | 23 | ||
24 | B1 | 1037 | 995 | 29 | B1 | 966 | 24 | ||
25 | B1 | 925 | 887 | 41 | B1 | 846 | 25 | ||
26 | B1 | 765 | 734 | ||||||
27 | B1 | 584 | 561 | ||||||
28 | B2 | 2722 | 2612 | 42 | B2 | 2570 | 28 | ||
29 | B2 | 2629 | 2523 | 48 | B2 | 2475 | 29 | ||
30 | B2 | 2293 | 2200 | 50 | B2 | 2150 | 30 | ||
31 | B2 | 1359 | 1304 | -84 | B2 | 1388 | 31 | ||
32 | B2 | 1178 | 1130 | -10 | B2 | 1140 | 33 | ||
33 | B2 | 952 | 913 | -151 | B2 | 1064 | 32 | ||
34 | B2 | 890 | 854 | -44 | B2 | 898 | 34 | ||
35 | B2 | 483 | 464 | -8 | B2 | 472 | 35 | ||
36 | B2 | 347 | 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.