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 | 2645 | 2620 | 50 | A1 | 2570 | 1 | ||
2 | A1 | 2608 | 2583 | 13 | A1 | 2570 | 2 | ||
3 | A1 | 2510 | 2486 | 11 | A1 | 2475 | 3 | ||
4 | A1 | 2156 | 2136 | 41 | A1 | 2095 | 4 | ||
5 | A1 | 1572 | 1557 | 113 | A1 | 1444 | 5 | ||
6 | A1 | 1109 | 1099 | -156 | A1 | 1255 | 6 | ||
7 | A1 | 946 | 937 | -208 | A1 | 1145 | 7 | ||
8 | A1 | 838 | 830 | -135 | A1 | 965 | 10 | ||
9 | A1 | 782 | 774 | -134 | A1 | 908 | 8 | ||
10 | A1 | 646 | 640 | -187 | A1 | 827 | 11 | ||
11 | A1 | 620 | 614 | -171 | A1 | 785 | 9 | ||
12 | A1 | 195 | 194 | -365 | A1 | 559 | 12 | ||
13 | A2 | 2211 | 2191 | 41 | A2 | 2150 | 13 | ||
14 | A2 | 1497 | 1483 | 175 | A2 | 1308 | 14 | ||
15 | A2 | 1017 | 1008 | -109 | A2 | 1117 | 15 | ||
16 | A2 | 965 | 956 | -67 | A2 | 1023 | 16 | ||
17 | A2 | 901 | 892 | 24 | A2 | 868 | 17 | ||
18 | A2 | 722 | 715 | -22 | A2 | 737 | 18 | ||
19 | A2 | 410 | 406 | -256 | A2 | 662 | 19 | ||
20 | B1 | 2640 | 2616 | 46 | B1 | 2570 | 20 | ||
21 | B1 | 2187 | 2167 | 17 | B1 | 2150 | 21 | ||
22 | B1 | 1513 | 1499 | 175 | B1 | 1324 | 22 | ||
23 | B1 | 1019 | 1009 | -187 | B1 | 1196 | 23 | ||
24 | B1 | 948 | 939 | -27 | B1 | 966 | 24 | ||
25 | B1 | 877 | 869 | 23 | B1 | 846 | 25 | ||
26 | B1 | 697 | 691 | ||||||
27 | B1 | 601 | 595 | ||||||
28 | B2 | 2611 | 2586 | 16 | B2 | 2570 | 28 | ||
29 | B2 | 2510 | 2486 | 11 | B2 | 2475 | 29 | ||
30 | B2 | 2183 | 2163 | 13 | B2 | 2150 | 30 | ||
31 | B2 | 1343 | 1330 | -58 | B2 | 1388 | 31 | ||
32 | B2 | 1098 | 1088 | -52 | B2 | 1140 | 33 | ||
33 | B2 | 891 | 882 | -182 | B2 | 1064 | 32 | ||
34 | B2 | 834 | 826 | -72 | B2 | 898 | 34 | ||
35 | B2 | 634 | 628 | 156 | B2 | 472 | 35 | ||
36 | B2 | 326 | 323 | 87 | 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.