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 | 3140 | 3015 | 62 | A1 | 2953 | from fit | ||
2 | A1 | 3058 | 2936 | 64 | A1 | 2872 | |||
3 | A1 | 2979 | 2860 | -2 | A1 | 2862 | |||
4 | A1 | 1534 | 1473 | -19 | A1 | 1492 | |||
5 | A1 | 1502 | 1442 | -12 | A1 | 1454 | |||
6 | A1 | 1450 | 1393 | -26 | A1 | 1419 | |||
7 | A1 | 1398 | 1343 | -28 | A1 | 1371 | |||
8 | A1 | 1182 | 1135 | -9 | A1 | 1144 | |||
9 | A1 | 1069 | 1027 | -51 | A1 | 1078 | |||
10 | A1 | 863 | 828 | -20 | A1 | 848 | |||
11 | A1 | 440 | 422 | -21 | A1 | 443 | |||
12 | A1 | 193 | 186 | -54 | A1 | 240 | |||
13 | A2 | 3146 | 3020 | 40 | A2 | 2980 | |||
14 | A2 | 3006 | 2886 | -49 | A2 | 2935 | |||
15 | A2 | 1484 | 1424 | -29 | A2 | 1453 | |||
16 | A2 | 1291 | 1240 | -36 | A2 | 1276 | |||
17 | A2 | 1166 | 1120 | -15 | A2 | 1135 | |||
18 | A2 | 816 | 783 | -11 | A2 | 794 | |||
19 | A2 | 248 | 238 | 8 | A2 | 230 | |||
20 | A2 | 104 | 100 | -37 | A2 | 137 | |||
21 | B1 | 3146 | 3021 | 40 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3002 | 2882 | -54 | B1 | 2936 | |||
23 | B1 | 1484 | 1425 | -28 | B1 | 1453 | |||
24 | B1 | 1300 | 1248 | -30 | B1 | 1278 | |||
25 | B1 | 1195 | 1147 | -23 | B1 | 1170 | |||
26 | B1 | 828 | 795 | -28 | B1 | 823 | |||
27 | B1 | 252 | 242 | -3 | B1 | 245 | |||
28 | B1 | 108 | 104 | -22 | B1 | 126 | |||
29 | B2 | 3140 | 3014 | 61 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3058 | 2936 | 64 | B2 | 2872 | |||
31 | B2 | 2968 | 2849 | -11 | B2 | 2860 | |||
32 | B2 | 1515 | 1454 | -27 | B2 | 1481 | |||
33 | B2 | 1499 | 1439 | -15 | B2 | 1454 | |||
34 | B2 | 1415 | 1359 | -22 | B2 | 1381 | |||
35 | B2 | 1377 | 1322 | -32 | B2 | 1354 | |||
36 | B2 | 1179 | 1132 | 2 | B2 | 1130 | |||
37 | B2 | 1101 | 1057 | 10 | B2 | 1047 | |||
38 | B2 | 952 | 914 | -9 | B2 | 923 | |||
39 | B2 | 434 | 416 | -25 | 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.