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 | 3276 | 3115 | 18 | A1 | 3097 | |||
2 | A1 | 3206 | 3049 | 34 | A1 | 3015 | |||
3 | A1 | 3196 | 3039 | 9 | A1 | 3030 | |||
4 | A1 | 3185 | 3029 | 14 | A1 | 3015 | |||
5 | A1 | 1732 | 1647 | 25 | A1 | 1622 | |||
6 | A1 | 1661 | 1580 | 10 | A1 | 1570 | |||
7 | A1 | 1454 | 1382 | -10 | A1 | 1392 | |||
8 | A1 | 1358 | 1291 | -23 | A1 | 1314 | |||
9 | A1 | 1302 | 1238 | 56 | A1 | 1182 | |||
10 | A1 | 1112 | 1058 | -25 | A1 | 1083 | |||
11 | A1 | 910 | 865 | -271 | A1 | 1136 | |||
12 | A1 | 394 | 375 | -18 | A1 | 393 | |||
13 | A1 | 164 | 156 | -11 | A1 | 167 | |||
14 | A2 | 1048 | 997 | 19 | A2 | 978 | |||
15 | A2 | 985 | 937 | 17 | A2 | 920 | |||
16 | A2 | 931 | 885 | 2 | A2 | 883 | |||
17 | A2 | 738 | 702 | -7 | A2 | 709 | |||
18 | A2 | 332 | 316 | -15 | A2 | 331 | |||
19 | A2 | 157 | 150 | -114 | A2 | 264 | |||
20 | B1 | 1035 | 985 | -5 | B1 | 990 | |||
21 | B1 | 933 | 888 | -22 | B1 | 910 | |||
22 | B1 | 853 | 812 | -6 | B1 | 818 | |||
23 | B1 | 608 | 579 | -10 | B1 | 589 | |||
24 | B1 | 105 | 100 | -258 | B1 | 358 | |||
25 | B2 | 3276 | 3115 | 15 | B2 | 3100 | |||
26 | B2 | 3194 | 3038 | -42 | B2 | 3080 | |||
27 | B2 | 3184 | 3028 | -22 | B2 | 3050 | |||
28 | B2 | 3175 | 3019 | -31 | B2 | 3050 | |||
29 | B2 | 1720 | 1636 | 24 | B2 | 1612 | |||
30 | B2 | 1508 | 1435 | -17 | B2 | 1452 | |||
31 | B2 | 1404 | 1335 | -20 | B2 | 1355 | |||
32 | B2 | 1317 | 1252 | -28 | B2 | 1280 | |||
33 | B2 | 1231 | 1171 | 23 | B2 | 1148 | |||
34 | B2 | 976 | 928 | -22 | B2 | 950 | |||
35 | B2 | 691 | 657 | 178 | B2 | 479 | |||
36 | B2 | 348 | 331 | 88 | B2 | 243 |
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.