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 | 3156 | 3024 | 71 | A1 | 2953 | from fit | ||
2 | A1 | 3070 | 2941 | 69 | A1 | 2872 | |||
3 | A1 | 2988 | 2863 | 1 | A1 | 2862 | |||
4 | A1 | 1531 | 1467 | -25 | A1 | 1492 | |||
5 | A1 | 1494 | 1432 | -22 | A1 | 1454 | |||
6 | A1 | 1455 | 1394 | -25 | A1 | 1419 | |||
7 | A1 | 1395 | 1337 | -34 | A1 | 1371 | |||
8 | A1 | 1185 | 1135 | -9 | A1 | 1144 | |||
9 | A1 | 1075 | 1030 | -48 | A1 | 1078 | |||
10 | A1 | 865 | 829 | -19 | A1 | 848 | |||
11 | A1 | 443 | 425 | -18 | A1 | 443 | |||
12 | A1 | 192 | 184 | -56 | A1 | 240 | |||
13 | A2 | 3160 | 3028 | 48 | A2 | 2980 | |||
14 | A2 | 3016 | 2890 | -45 | A2 | 2935 | |||
15 | A2 | 1472 | 1410 | -43 | A2 | 1453 | |||
16 | A2 | 1293 | 1239 | -37 | A2 | 1276 | |||
17 | A2 | 1170 | 1121 | -14 | A2 | 1135 | |||
18 | A2 | 820 | 786 | -8 | A2 | 794 | |||
19 | A2 | 256 | 245 | 15 | A2 | 230 | |||
20 | A2 | 96 | 92 | -45 | A2 | 137 | |||
21 | B1 | 3160 | 3028 | 47 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3013 | 2887 | -49 | B1 | 2936 | |||
23 | B1 | 1472 | 1410 | -43 | B1 | 1453 | |||
24 | B1 | 1297 | 1243 | -35 | B1 | 1278 | |||
25 | B1 | 1203 | 1153 | -17 | B1 | 1170 | |||
26 | B1 | 832 | 797 | -26 | B1 | 823 | |||
27 | B1 | 263 | 252 | 7 | B1 | 245 | |||
28 | B1 | 108 | 103 | -23 | B1 | 126 | |||
29 | B2 | 3156 | 3024 | 71 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3069 | 2941 | 69 | B2 | 2872 | |||
31 | B2 | 2976 | 2851 | -9 | B2 | 2860 | |||
32 | B2 | 1510 | 1447 | -34 | B2 | 1481 | |||
33 | B2 | 1491 | 1429 | -25 | B2 | 1454 | |||
34 | B2 | 1412 | 1353 | -28 | B2 | 1381 | |||
35 | B2 | 1375 | 1317 | -37 | B2 | 1354 | |||
36 | B2 | 1177 | 1128 | -2 | B2 | 1130 | |||
37 | B2 | 1105 | 1059 | 12 | B2 | 1047 | |||
38 | B2 | 958 | 918 | -5 | B2 | 923 | |||
39 | B2 | 431 | 413 | -28 | 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.