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 | 2762 | 2625 | 55 | A1 | 2570 | 1 | ||
2 | A1 | 2750 | 2613 | 43 | A1 | 2570 | 2 | ||
3 | A1 | 2659 | 2527 | 52 | A1 | 2475 | 3 | ||
4 | A1 | 2296 | 2182 | 87 | A1 | 2095 | 4 | ||
5 | A1 | 1600 | 1520 | 76 | A1 | 1444 | 5 | ||
6 | A1 | 1187 | 1128 | -127 | A1 | 1255 | 6 | ||
7 | A1 | 1017 | 966 | -179 | A1 | 1145 | 7 | ||
8 | A1 | 863 | 820 | -145 | A1 | 965 | 10 | ||
9 | A1 | 814 | 773 | -135 | A1 | 908 | 8 | ||
10 | A1 | 692 | 658 | -169 | A1 | 827 | 11 | ||
11 | A1 | 592 | 562 | -223 | A1 | 785 | 9 | ||
12 | A1 | 231 | 220 | -339 | A1 | 559 | 12 | ||
13 | A2 | 2328 | 2213 | 63 | A2 | 2150 | 13 | ||
14 | A2 | 1494 | 1420 | 112 | A2 | 1308 | 14 | ||
15 | A2 | 1097 | 1043 | -74 | A2 | 1117 | 15 | ||
16 | A2 | 1043 | 991 | -32 | A2 | 1023 | 16 | ||
17 | A2 | 922 | 876 | 8 | A2 | 868 | 17 | ||
18 | A2 | 697 | 662 | -75 | A2 | 737 | 18 | ||
19 | A2 | 417 | 396 | -266 | A2 | 662 | 19 | ||
20 | B1 | 2754 | 2617 | 47 | B1 | 2570 | 20 | ||
21 | B1 | 2298 | 2184 | 34 | B1 | 2150 | 21 | ||
22 | B1 | 1547 | 1471 | 147 | B1 | 1324 | 22 | ||
23 | B1 | 1114 | 1059 | -137 | B1 | 1196 | 23 | ||
24 | B1 | 1030 | 979 | 13 | B1 | 966 | 24 | ||
25 | B1 | 925 | 879 | 33 | B1 | 846 | 25 | ||
26 | B1 | 753 | 716 | ||||||
27 | B1 | 596 | 567 | ||||||
28 | B2 | 2753 | 2616 | 46 | B2 | 2570 | 28 | ||
29 | B2 | 2656 | 2524 | 49 | B2 | 2475 | 29 | ||
30 | B2 | 2318 | 2203 | 53 | B2 | 2150 | 30 | ||
31 | B2 | 1359 | 1291 | -97 | B2 | 1388 | 31 | ||
32 | B2 | 1172 | 1113 | -27 | B2 | 1140 | 33 | ||
33 | B2 | 943 | 897 | -167 | B2 | 1064 | 32 | ||
34 | B2 | 888 | 844 | -54 | B2 | 898 | 34 | ||
35 | B2 | 547 | 520 | 48 | B2 | 472 | 35 | ||
36 | B2 | 372 | 354 | 118 | 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.