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 | 3053 | 3016 | 63 | A1 | 2953 | from fit | ||
2 | A1 | 2979 | 2943 | 71 | A1 | 2872 | |||
3 | A1 | 2885 | 2850 | -12 | A1 | 2862 | |||
4 | A1 | 1479 | 1462 | -30 | A1 | 1492 | |||
5 | A1 | 1450 | 1432 | -22 | A1 | 1454 | |||
6 | A1 | 1392 | 1376 | -43 | A1 | 1419 | |||
7 | A1 | 1351 | 1335 | -36 | A1 | 1371 | |||
8 | A1 | 1140 | 1126 | -18 | A1 | 1144 | |||
9 | A1 | 1033 | 1020 | -58 | A1 | 1078 | |||
10 | A1 | 829 | 819 | -29 | A1 | 848 | |||
11 | A1 | 428 | 423 | -20 | A1 | 443 | |||
12 | A1 | 188 | 185 | -55 | A1 | 240 | |||
13 | A2 | 3055 | 3018 | 38 | A2 | 2980 | |||
14 | A2 | 2903 | 2868 | -67 | A2 | 2935 | |||
15 | A2 | 1431 | 1414 | -39 | A2 | 1453 | |||
16 | A2 | 1248 | 1232 | -44 | A2 | 1276 | |||
17 | A2 | 1126 | 1112 | -23 | A2 | 1135 | |||
18 | A2 | 792 | 782 | -12 | A2 | 794 | |||
19 | A2 | 238 | 235 | 5 | A2 | 230 | |||
20 | A2 | 109 | 108 | -29 | A2 | 137 | |||
21 | B1 | 3055 | 3018 | 37 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 2898 | 2863 | -73 | B1 | 2936 | |||
23 | B1 | 1431 | 1414 | -39 | B1 | 1453 | |||
24 | B1 | 1251 | 1236 | -42 | B1 | 1278 | |||
25 | B1 | 1155 | 1142 | -28 | B1 | 1170 | |||
26 | B1 | 802 | 792 | -31 | B1 | 823 | |||
27 | B1 | 241 | 238 | -7 | B1 | 245 | |||
28 | B1 | 104 | 103 | -23 | B1 | 126 | |||
29 | B2 | 3053 | 3016 | 63 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 2979 | 2943 | 71 | B2 | 2872 | |||
31 | B2 | 2874 | 2839 | -21 | B2 | 2860 | |||
32 | B2 | 1463 | 1445 | -36 | B2 | 1481 | |||
33 | B2 | 1446 | 1429 | -25 | B2 | 1454 | |||
34 | B2 | 1359 | 1342 | -39 | B2 | 1381 | |||
35 | B2 | 1327 | 1311 | -43 | B2 | 1354 | |||
36 | B2 | 1114 | 1100 | -30 | B2 | 1130 | |||
37 | B2 | 1066 | 1053 | 6 | B2 | 1047 | |||
38 | B2 | 921 | 909 | -14 | B2 | 923 | |||
39 | B2 | 422 | 417 | -24 | 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.