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 | 3248 | 3119 | 22 | A1 | 3097 | |||
2 | A1 | 3182 | 3056 | 41 | A1 | 3015 | |||
3 | A1 | 3170 | 3044 | 14 | A1 | 3030 | |||
4 | A1 | 3162 | 3037 | 22 | A1 | 3015 | |||
5 | A1 | 1710 | 1642 | 20 | A1 | 1622 | |||
6 | A1 | 1644 | 1579 | 9 | A1 | 1570 | |||
7 | A1 | 1455 | 1397 | 5 | A1 | 1392 | |||
8 | A1 | 1357 | 1303 | -11 | A1 | 1314 | |||
9 | A1 | 1301 | 1250 | 68 | A1 | 1182 | |||
10 | A1 | 1111 | 1067 | -16 | A1 | 1083 | |||
11 | A1 | 901 | 865 | -271 | A1 | 1136 | |||
12 | A1 | 394 | 378 | -15 | A1 | 393 | |||
13 | A1 | 164 | 157 | -10 | A1 | 167 | |||
14 | A2 | 1046 | 1004 | 26 | A2 | 978 | |||
15 | A2 | 982 | 943 | 23 | A2 | 920 | |||
16 | A2 | 924 | 887 | 4 | A2 | 883 | |||
17 | A2 | 733 | 704 | -5 | A2 | 709 | |||
18 | A2 | 333 | 320 | -11 | A2 | 331 | |||
19 | A2 | 157 | 150 | -114 | A2 | 264 | |||
20 | B1 | 1032 | 991 | 1 | B1 | 990 | |||
21 | B1 | 926 | 889 | -21 | B1 | 910 | |||
22 | B1 | 851 | 817 | -1 | B1 | 818 | |||
23 | B1 | 607 | 583 | -6 | B1 | 589 | |||
24 | B1 | 104 | 100 | -258 | B1 | 358 | |||
25 | B2 | 3247 | 3119 | 19 | B2 | 3100 | |||
26 | B2 | 3169 | 3043 | -37 | B2 | 3080 | |||
27 | B2 | 3162 | 3036 | -14 | B2 | 3050 | |||
28 | B2 | 3148 | 3023 | -27 | B2 | 3050 | |||
29 | B2 | 1702 | 1634 | 22 | B2 | 1612 | |||
30 | B2 | 1509 | 1449 | -3 | B2 | 1452 | |||
31 | B2 | 1406 | 1350 | -5 | B2 | 1355 | |||
32 | B2 | 1320 | 1268 | -12 | B2 | 1280 | |||
33 | B2 | 1225 | 1176 | 28 | B2 | 1148 | |||
34 | B2 | 973 | 934 | -16 | B2 | 950 | |||
35 | B2 | 689 | 662 | 183 | B2 | 479 | |||
36 | B2 | 350 | 337 | 94 | 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.