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 | 3182 | 3021 | 68 | A1 | 2953 | from fit | ||
2 | A1 | 3104 | 2947 | 75 | A1 | 2872 | |||
3 | A1 | 3036 | 2883 | 21 | A1 | 2862 | |||
4 | A1 | 1563 | 1484 | -8 | A1 | 1492 | |||
5 | A1 | 1529 | 1452 | -2 | A1 | 1454 | |||
6 | A1 | 1470 | 1395 | -24 | A1 | 1419 | |||
7 | A1 | 1412 | 1341 | -30 | A1 | 1371 | |||
8 | A1 | 1199 | 1138 | -6 | A1 | 1144 | |||
9 | A1 | 1093 | 1038 | -40 | A1 | 1078 | |||
10 | A1 | 874 | 830 | -18 | A1 | 848 | |||
11 | A1 | 446 | 424 | -19 | A1 | 443 | |||
12 | A1 | 195 | 185 | -55 | A1 | 240 | |||
13 | A2 | 3187 | 3025 | 45 | A2 | 2980 | |||
14 | A2 | 3060 | 2905 | -30 | A2 | 2935 | |||
15 | A2 | 1512 | 1436 | -17 | A2 | 1453 | |||
16 | A2 | 1318 | 1251 | -25 | A2 | 1276 | |||
17 | A2 | 1187 | 1127 | -8 | A2 | 1135 | |||
18 | A2 | 825 | 783 | -11 | A2 | 794 | |||
19 | A2 | 270 | 257 | 27 | A2 | 230 | |||
20 | A2 | 101 | 96 | -41 | A2 | 137 | |||
21 | B1 | 3187 | 3025 | 44 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3055 | 2900 | -36 | B1 | 2936 | |||
23 | B1 | 1513 | 1436 | -17 | B1 | 1453 | |||
24 | B1 | 1321 | 1254 | -24 | B1 | 1278 | |||
25 | B1 | 1220 | 1158 | -12 | B1 | 1170 | |||
26 | B1 | 840 | 798 | -25 | B1 | 823 | |||
27 | B1 | 278 | 264 | 19 | B1 | 245 | |||
28 | B1 | 113 | 107 | -19 | B1 | 126 | |||
29 | B2 | 3182 | 3021 | 68 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3104 | 2947 | 75 | B2 | 2872 | |||
31 | B2 | 3029 | 2876 | 16 | B2 | 2860 | |||
32 | B2 | 1545 | 1467 | -14 | B2 | 1481 | |||
33 | B2 | 1526 | 1449 | -5 | B2 | 1454 | |||
34 | B2 | 1427 | 1355 | -26 | B2 | 1381 | |||
35 | B2 | 1393 | 1323 | -31 | B2 | 1354 | |||
36 | B2 | 1194 | 1134 | 4 | B2 | 1130 | |||
37 | B2 | 1122 | 1065 | 18 | B2 | 1047 | |||
38 | B2 | 968 | 919 | -4 | B2 | 923 | |||
39 | B2 | 436 | 414 | -27 | B2 | 441 |
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.