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 | 2699 | 2574 | 4 | A1 | 2570 | 1 | ||
2 | A1 | 2674 | 2550 | -20 | A1 | 2570 | 2 | ||
3 | A1 | 2574 | 2455 | -20 | A1 | 2475 | 3 | ||
4 | A1 | 2168 | 2068 | -27 | A1 | 2095 | 4 | ||
5 | A1 | 1518 | 1447 | 3 | A1 | 1444 | 5 | ||
6 | A1 | 1144 | 1091 | -164 | A1 | 1255 | 6 | ||
7 | A1 | 970 | 925 | -220 | A1 | 1145 | 7 | ||
8 | A1 | 847 | 807 | -158 | A1 | 965 | 10 | ||
9 | A1 | 806 | 769 | -139 | A1 | 908 | 8 | ||
10 | A1 | 683 | 651 | -176 | A1 | 827 | 11 | ||
11 | A1 | 596 | 569 | -216 | A1 | 785 | 9 | ||
12 | A1 | 242 | 231 | -328 | A1 | 559 | 12 | ||
13 | A2 | 2204 | 2102 | -48 | A2 | 2150 | 13 | ||
14 | A2 | 1413 | 1347 | 39 | A2 | 1308 | 14 | ||
15 | A2 | 1093 | 1043 | -74 | A2 | 1117 | 15 | ||
16 | A2 | 1020 | 972 | -51 | A2 | 1023 | 16 | ||
17 | A2 | 900 | 858 | -10 | A2 | 868 | 17 | ||
18 | A2 | 680 | 648 | -89 | A2 | 737 | 18 | ||
19 | A2 | 397 | 379 | -283 | A2 | 662 | 19 | ||
20 | B1 | 2692 | 2566 | -4 | B1 | 2570 | 20 | ||
21 | B1 | 2178 | 2076 | -74 | B1 | 2150 | 21 | ||
22 | B1 | 1467 | 1399 | 75 | B1 | 1324 | 22 | ||
23 | B1 | 1101 | 1050 | -146 | B1 | 1196 | 23 | ||
24 | B1 | 1029 | 981 | 15 | B1 | 966 | 24 | ||
25 | B1 | 902 | 860 | 14 | B1 | 846 | 25 | ||
26 | B1 | 710 | 677 | ||||||
27 | B1 | 588 | 561 | ||||||
28 | B2 | 2677 | 2553 | -17 | B2 | 2570 | 28 | ||
29 | B2 | 2574 | 2455 | -20 | B2 | 2475 | 29 | ||
30 | B2 | 2187 | 2086 | -64 | B2 | 2150 | 30 | ||
31 | B2 | 1284 | 1224 | -164 | B2 | 1388 | 31 | ||
32 | B2 | 1125 | 1072 | -68 | B2 | 1140 | 33 | ||
33 | B2 | 875 | 834 | -230 | B2 | 1064 | 32 | ||
34 | B2 | 861 | 821 | -77 | B2 | 898 | 34 | ||
35 | B2 | 540 | 515 | 43 | B2 | 472 | 35 | ||
36 | B2 | 376 | 358 | 122 | 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.