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 | 2613 | 43 | A1 | 2570 | 1 | ||
2 | A1 | 2716 | 2593 | 23 | A1 | 2570 | 2 | ||
3 | A1 | 2623 | 2504 | 29 | A1 | 2475 | 3 | ||
4 | A1 | 2299 | 2195 | 100 | A1 | 2095 | 4 | ||
5 | A1 | 1610 | 1537 | 93 | A1 | 1444 | 5 | ||
6 | A1 | 1205 | 1151 | -104 | A1 | 1255 | 6 | ||
7 | A1 | 1058 | 1011 | -134 | A1 | 1145 | 7 | ||
8 | A1 | 887 | 847 | -118 | A1 | 965 | 10 | ||
9 | A1 | 830 | 792 | -116 | A1 | 908 | 8 | ||
10 | A1 | 713 | 680 | -147 | A1 | 827 | 11 | ||
11 | A1 | 595 | 568 | -217 | A1 | 785 | 9 | ||
12 | A1 | 237 | 227 | -332 | A1 | 559 | 12 | ||
13 | A2 | 2336 | 2231 | 81 | A2 | 2150 | 13 | ||
14 | A2 | 1508 | 1439 | 131 | A2 | 1308 | 14 | ||
15 | A2 | 1127 | 1076 | -41 | A2 | 1117 | 15 | ||
16 | A2 | 1048 | 1001 | -22 | A2 | 1023 | 16 | ||
17 | A2 | 948 | 906 | 38 | A2 | 868 | 17 | ||
18 | A2 | 706 | 674 | -63 | A2 | 737 | 18 | ||
19 | A2 | 438 | 418 | -244 | A2 | 662 | 19 | ||
20 | B1 | 2729 | 2606 | 36 | B1 | 2570 | 20 | ||
21 | B1 | 2301 | 2197 | 47 | B1 | 2150 | 21 | ||
22 | B1 | 1565 | 1494 | 170 | B1 | 1324 | 22 | ||
23 | B1 | 1148 | 1096 | -100 | B1 | 1196 | 23 | ||
24 | B1 | 1041 | 994 | 28 | B1 | 966 | 24 | ||
25 | B1 | 944 | 902 | 56 | B1 | 846 | 25 | ||
26 | B1 | 790 | 754 | ||||||
27 | B1 | 600 | 572 | ||||||
28 | B2 | 2717 | 2594 | 24 | B2 | 2570 | 28 | ||
29 | B2 | 2620 | 2501 | 26 | B2 | 2475 | 29 | ||
30 | B2 | 2322 | 2217 | 67 | B2 | 2150 | 30 | ||
31 | B2 | 1359 | 1298 | -90 | B2 | 1388 | 31 | ||
32 | B2 | 1187 | 1133 | -7 | B2 | 1140 | 33 | ||
33 | B2 | 974 | 930 | -134 | B2 | 1064 | 32 | ||
34 | B2 | 909 | 868 | -30 | B2 | 898 | 34 | ||
35 | B2 | 518 | 495 | 23 | B2 | 472 | 35 | ||
36 | B2 | 382 | 364 | 128 | 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.