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 | 3224 | 2935 | -18 | A1 | 2953 | from fit | ||
2 | A1 | 3165 | 2881 | 9 | A1 | 2872 | |||
3 | A1 | 3119 | 2840 | -22 | A1 | 2862 | |||
4 | A1 | 1659 | 1510 | 18 | A1 | 1492 | |||
5 | A1 | 1618 | 1473 | 19 | A1 | 1454 | |||
6 | A1 | 1586 | 1444 | 25 | A1 | 1419 | |||
7 | A1 | 1525 | 1388 | 17 | A1 | 1371 | |||
8 | A1 | 1288 | 1172 | 28 | A1 | 1144 | |||
9 | A1 | 1133 | 1031 | -47 | A1 | 1078 | |||
10 | A1 | 933 | 850 | 2 | A1 | 848 | |||
11 | A1 | 467 | 425 | -18 | A1 | 443 | |||
12 | A1 | 205 | 187 | -53 | A1 | 240 | |||
13 | A2 | 3233 | 2943 | -37 | A2 | 2980 | |||
14 | A2 | 3128 | 2848 | -87 | A2 | 2935 | |||
15 | A2 | 1598 | 1455 | 2 | A2 | 1453 | |||
16 | A2 | 1408 | 1282 | 6 | A2 | 1276 | |||
17 | A2 | 1273 | 1159 | 24 | A2 | 1135 | |||
18 | A2 | 873 | 795 | 1 | A2 | 794 | |||
19 | A2 | 269 | 245 | 15 | A2 | 230 | |||
20 | A2 | 98 | 90 | -47 | A2 | 137 | |||
21 | B1 | 3233 | 2944 | -37 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3133 | 2852 | -84 | B1 | 2936 | |||
23 | B1 | 1599 | 1455 | 2 | B1 | 1453 | |||
24 | B1 | 1420 | 1293 | 15 | B1 | 1278 | |||
25 | B1 | 1303 | 1186 | 16 | B1 | 1170 | |||
26 | B1 | 888 | 808 | -15 | B1 | 823 | |||
27 | B1 | 277 | 252 | 7 | B1 | 245 | |||
28 | B1 | 116 | 106 | -20 | B1 | 126 | |||
29 | B2 | 3223 | 2934 | -19 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3164 | 2880 | 8 | B2 | 2872 | |||
31 | B2 | 3104 | 2826 | -34 | B2 | 2860 | |||
32 | B2 | 1641 | 1494 | 13 | B2 | 1481 | |||
33 | B2 | 1615 | 1470 | 16 | B2 | 1454 | |||
34 | B2 | 1543 | 1405 | 24 | B2 | 1381 | |||
35 | B2 | 1507 | 1372 | 18 | B2 | 1354 | |||
36 | B2 | 1284 | 1169 | 39 | B2 | 1130 | |||
37 | B2 | 1183 | 1077 | 30 | B2 | 1047 | |||
38 | B2 | 1006 | 916 | -7 | B2 | 923 | |||
39 | B2 | 464 | 422 | -19 | 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.