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 | 3244 | 3128 | 31 | A1 | 3097 | |||
2 | A1 | 3178 | 3065 | 50 | A1 | 3015 | |||
3 | A1 | 3165 | 3052 | 22 | A1 | 3030 | |||
4 | A1 | 3152 | 3039 | 24 | A1 | 3015 | |||
5 | A1 | 1692 | 1631 | 9 | A1 | 1622 | |||
6 | A1 | 1625 | 1567 | -3 | A1 | 1570 | |||
7 | A1 | 1439 | 1387 | -5 | A1 | 1392 | |||
8 | A1 | 1344 | 1296 | -18 | A1 | 1314 | |||
9 | A1 | 1289 | 1243 | 61 | A1 | 1182 | |||
10 | A1 | 1103 | 1064 | -19 | A1 | 1083 | |||
11 | A1 | 896 | 864 | -272 | A1 | 1136 | |||
12 | A1 | 393 | 379 | -14 | A1 | 393 | |||
13 | A1 | 163 | 157 | -10 | A1 | 167 | |||
14 | A2 | 1036 | 998 | 20 | A2 | 978 | |||
15 | A2 | 978 | 943 | 23 | A2 | 920 | |||
16 | A2 | 927 | 894 | 11 | A2 | 883 | |||
17 | A2 | 725 | 699 | -10 | A2 | 709 | |||
18 | A2 | 333 | 321 | -10 | A2 | 331 | |||
19 | A2 | 151 | 145 | -119 | A2 | 264 | |||
20 | B1 | 1022 | 985 | -5 | B1 | 990 | |||
21 | B1 | 931 | 898 | -12 | B1 | 910 | |||
22 | B1 | 843 | 813 | -5 | B1 | 818 | |||
23 | B1 | 601 | 580 | -9 | B1 | 589 | |||
24 | B1 | 105 | 101 | -257 | B1 | 358 | |||
25 | B2 | 3243 | 3127 | 27 | B2 | 3100 | |||
26 | B2 | 3164 | 3051 | -29 | B2 | 3080 | |||
27 | B2 | 3153 | 3040 | -10 | B2 | 3050 | |||
28 | B2 | 3144 | 3032 | -18 | B2 | 3050 | |||
29 | B2 | 1682 | 1622 | 10 | B2 | 1612 | |||
30 | B2 | 1493 | 1440 | -12 | B2 | 1452 | |||
31 | B2 | 1391 | 1341 | -14 | B2 | 1355 | |||
32 | B2 | 1309 | 1262 | -18 | B2 | 1280 | |||
33 | B2 | 1216 | 1172 | 24 | B2 | 1148 | |||
34 | B2 | 967 | 932 | -18 | B2 | 950 | |||
35 | B2 | 688 | 663 | 184 | B2 | 479 | |||
36 | B2 | 351 | 338 | 95 | 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.