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 | 3179 | 3025 | 72 | A1 | 2953 | from fit | ||
2 | A1 | 3089 | 2939 | 67 | A1 | 2872 | |||
3 | A1 | 3022 | 2875 | 13 | A1 | 2862 | |||
4 | A1 | 1546 | 1471 | -21 | A1 | 1492 | |||
5 | A1 | 1516 | 1443 | -11 | A1 | 1454 | |||
6 | A1 | 1458 | 1387 | -32 | A1 | 1419 | |||
7 | A1 | 1406 | 1338 | -33 | A1 | 1371 | |||
8 | A1 | 1187 | 1129 | -15 | A1 | 1144 | |||
9 | A1 | 1082 | 1030 | -48 | A1 | 1078 | |||
10 | A1 | 865 | 823 | -25 | A1 | 848 | |||
11 | A1 | 443 | 421 | -22 | A1 | 443 | |||
12 | A1 | 194 | 184 | -56 | A1 | 240 | |||
13 | A2 | 3186 | 3031 | 51 | A2 | 2980 | |||
14 | A2 | 3059 | 2911 | -24 | A2 | 2935 | |||
15 | A2 | 1498 | 1426 | -27 | A2 | 1453 | |||
16 | A2 | 1306 | 1243 | -33 | A2 | 1276 | |||
17 | A2 | 1177 | 1120 | -15 | A2 | 1135 | |||
18 | A2 | 818 | 778 | -16 | A2 | 794 | |||
19 | A2 | 252 | 239 | 9 | A2 | 230 | |||
20 | A2 | 98 | 93 | -44 | A2 | 137 | |||
21 | B1 | 3186 | 3031 | 50 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3055 | 2907 | -29 | B1 | 2936 | |||
23 | B1 | 1499 | 1426 | -27 | B1 | 1453 | |||
24 | B1 | 1313 | 1249 | -29 | B1 | 1278 | |||
25 | B1 | 1207 | 1149 | -21 | B1 | 1170 | |||
26 | B1 | 832 | 791 | -32 | B1 | 823 | |||
27 | B1 | 256 | 243 | -2 | B1 | 245 | |||
28 | B1 | 112 | 106 | -20 | B1 | 126 | |||
29 | B2 | 3179 | 3025 | 72 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3088 | 2939 | 67 | B2 | 2872 | |||
31 | B2 | 3014 | 2868 | 8 | B2 | 2860 | |||
32 | B2 | 1530 | 1456 | -25 | B2 | 1481 | |||
33 | B2 | 1513 | 1440 | -14 | B2 | 1454 | |||
34 | B2 | 1418 | 1349 | -32 | B2 | 1381 | |||
35 | B2 | 1385 | 1318 | -36 | B2 | 1354 | |||
36 | B2 | 1179 | 1122 | -8 | B2 | 1130 | |||
37 | B2 | 1112 | 1058 | 11 | B2 | 1047 | |||
38 | B2 | 958 | 911 | -12 | B2 | 923 | |||
39 | B2 | 432 | 411 | -30 | 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.