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 | 2758 | 2653 | 83 | A1 | 2570 | 1 | ||
2 | A1 | 2744 | 2640 | 70 | A1 | 2570 | 2 | ||
3 | A1 | 2648 | 2547 | 72 | A1 | 2475 | 3 | ||
4 | A1 | 2245 | 2160 | 65 | A1 | 2095 | 4 | ||
5 | A1 | 1547 | 1488 | 44 | A1 | 1444 | 5 | ||
6 | A1 | 1189 | 1143 | -112 | A1 | 1255 | 6 | ||
7 | A1 | 1028 | 989 | -156 | A1 | 1145 | 7 | ||
8 | A1 | 858 | 825 | -140 | A1 | 965 | 10 | ||
9 | A1 | 819 | 788 | -120 | A1 | 908 | 8 | ||
10 | A1 | 708 | 681 | -146 | A1 | 827 | 11 | ||
11 | A1 | 572 | 550 | -235 | A1 | 785 | 9 | ||
12 | A1 | 243 | 234 | -325 | A1 | 559 | 12 | ||
13 | A2 | 2262 | 2176 | 26 | A2 | 2150 | 13 | ||
14 | A2 | 1439 | 1384 | 76 | A2 | 1308 | 14 | ||
15 | A2 | 1133 | 1090 | -27 | A2 | 1117 | 15 | ||
16 | A2 | 1058 | 1018 | -5 | A2 | 1023 | 16 | ||
17 | A2 | 910 | 875 | 7 | A2 | 868 | 17 | ||
18 | A2 | 662 | 637 | -100 | A2 | 737 | 18 | ||
19 | A2 | 414 | 398 | -264 | A2 | 662 | 19 | ||
20 | B1 | 2749 | 2644 | 74 | B1 | 2570 | 20 | ||
21 | B1 | 2244 | 2159 | 9 | B1 | 2150 | 21 | ||
22 | B1 | 1506 | 1449 | 125 | B1 | 1324 | 22 | ||
23 | B1 | 1150 | 1106 | -90 | B1 | 1196 | 23 | ||
24 | B1 | 1059 | 1018 | 52 | B1 | 966 | 24 | ||
25 | B1 | 935 | 899 | 53 | B1 | 846 | 25 | ||
26 | B1 | 756 | 727 | ||||||
27 | B1 | 575 | 553 | ||||||
28 | B2 | 2747 | 2643 | 73 | B2 | 2570 | 28 | ||
29 | B2 | 2645 | 2544 | 69 | B2 | 2475 | 29 | ||
30 | B2 | 2253 | 2167 | 17 | B2 | 2150 | 30 | ||
31 | B2 | 1313 | 1263 | -125 | B2 | 1388 | 31 | ||
32 | B2 | 1168 | 1124 | -16 | B2 | 1140 | 33 | ||
33 | B2 | 929 | 894 | -170 | B2 | 1064 | 32 | ||
34 | B2 | 873 | 839 | -59 | B2 | 898 | 34 | ||
35 | B2 | 468 | 450 | -22 | B2 | 472 | 35 | ||
36 | B2 | 384 | 369 | 133 | 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.