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 | 3269 | 3121 | 24 | A1 | 3097 | |||
2 | A1 | 3200 | 3056 | 41 | A1 | 3015 | |||
3 | A1 | 3186 | 3042 | 12 | A1 | 3030 | |||
4 | A1 | 3173 | 3029 | 14 | A1 | 3015 | |||
5 | A1 | 1729 | 1651 | 29 | A1 | 1622 | |||
6 | A1 | 1657 | 1582 | 12 | A1 | 1570 | |||
7 | A1 | 1442 | 1377 | -15 | A1 | 1392 | |||
8 | A1 | 1358 | 1296 | -18 | A1 | 1314 | |||
9 | A1 | 1293 | 1235 | 53 | A1 | 1182 | |||
10 | A1 | 1106 | 1056 | -27 | A1 | 1083 | |||
11 | A1 | 904 | 863 | -273 | A1 | 1136 | |||
12 | A1 | 393 | 375 | -18 | A1 | 393 | |||
13 | A1 | 173 | 165 | -2 | A1 | 167 | |||
14 | A2 | 1042 | 995 | 17 | A2 | 978 | |||
15 | A2 | 982 | 937 | 17 | A2 | 920 | |||
16 | A2 | 930 | 888 | 5 | A2 | 883 | |||
17 | A2 | 735 | 701 | -8 | A2 | 709 | |||
18 | A2 | 330 | 315 | -16 | A2 | 331 | |||
19 | A2 | 152 | 145 | -119 | A2 | 264 | |||
20 | B1 | 1030 | 983 | -7 | B1 | 990 | |||
21 | B1 | 933 | 890 | -20 | B1 | 910 | |||
22 | B1 | 849 | 811 | -7 | B1 | 818 | |||
23 | B1 | 605 | 578 | -11 | B1 | 589 | |||
24 | B1 | 103 | 98 | -260 | B1 | 358 | |||
25 | B2 | 3269 | 3121 | 21 | B2 | 3100 | |||
26 | B2 | 3184 | 3040 | -40 | B2 | 3080 | |||
27 | B2 | 3172 | 3029 | -21 | B2 | 3050 | |||
28 | B2 | 3165 | 3022 | -28 | B2 | 3050 | |||
29 | B2 | 1714 | 1637 | 25 | B2 | 1612 | |||
30 | B2 | 1494 | 1427 | -25 | B2 | 1452 | |||
31 | B2 | 1391 | 1328 | -27 | B2 | 1355 | |||
32 | B2 | 1302 | 1243 | -37 | B2 | 1280 | |||
33 | B2 | 1219 | 1164 | 16 | B2 | 1148 | |||
34 | B2 | 968 | 924 | -26 | B2 | 950 | |||
35 | B2 | 685 | 655 | 176 | B2 | 479 | |||
36 | B2 | 346 | 330 | 87 | 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.