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 | 3261 | 3120 | 23 | A1 | 3097 | |||
2 | A1 | 3192 | 3053 | 38 | A1 | 3015 | |||
3 | A1 | 3180 | 3043 | 13 | A1 | 3030 | |||
4 | A1 | 3171 | 3034 | 19 | A1 | 3015 | |||
5 | A1 | 1719 | 1644 | 22 | A1 | 1622 | |||
6 | A1 | 1649 | 1578 | 8 | A1 | 1570 | |||
7 | A1 | 1451 | 1388 | -4 | A1 | 1392 | |||
8 | A1 | 1354 | 1296 | -18 | A1 | 1314 | |||
9 | A1 | 1300 | 1244 | 62 | A1 | 1182 | |||
10 | A1 | 1110 | 1062 | -21 | A1 | 1083 | |||
11 | A1 | 905 | 866 | -270 | A1 | 1136 | |||
12 | A1 | 392 | 375 | -18 | A1 | 393 | |||
13 | A1 | 163 | 156 | -11 | A1 | 167 | |||
14 | A2 | 1043 | 998 | 20 | A2 | 978 | |||
15 | A2 | 979 | 937 | 17 | A2 | 920 | |||
16 | A2 | 924 | 884 | 1 | A2 | 883 | |||
17 | A2 | 733 | 701 | -8 | A2 | 709 | |||
18 | A2 | 330 | 316 | -15 | A2 | 331 | |||
19 | A2 | 154 | 147 | -117 | A2 | 264 | |||
20 | B1 | 1030 | 985 | -5 | B1 | 990 | |||
21 | B1 | 927 | 886 | -24 | B1 | 910 | |||
22 | B1 | 849 | 812 | -6 | B1 | 818 | |||
23 | B1 | 604 | 578 | -11 | B1 | 589 | |||
24 | B1 | 103 | 99 | -259 | B1 | 358 | |||
25 | B2 | 3260 | 3119 | 19 | B2 | 3100 | |||
26 | B2 | 3180 | 3042 | -38 | B2 | 3080 | |||
27 | B2 | 3170 | 3033 | -17 | B2 | 3050 | |||
28 | B2 | 3159 | 3022 | -28 | B2 | 3050 | |||
29 | B2 | 1708 | 1634 | 22 | B2 | 1612 | |||
30 | B2 | 1505 | 1440 | -12 | B2 | 1452 | |||
31 | B2 | 1401 | 1340 | -15 | B2 | 1355 | |||
32 | B2 | 1315 | 1259 | -21 | B2 | 1280 | |||
33 | B2 | 1227 | 1174 | 26 | B2 | 1148 | |||
34 | B2 | 973 | 931 | -19 | B2 | 950 | |||
35 | B2 | 688 | 659 | 180 | B2 | 479 | |||
36 | B2 | 347 | 332 | 89 | 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.