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 | 3236 | 3139 | 42 | A1 | 3097 | |||
2 | A1 | 3169 | 3074 | 59 | A1 | 3015 | |||
3 | A1 | 3157 | 3063 | 33 | A1 | 3030 | |||
4 | A1 | 3138 | 3043 | 28 | A1 | 3015 | |||
5 | A1 | 1697 | 1647 | 25 | A1 | 1622 | |||
6 | A1 | 1630 | 1581 | 11 | A1 | 1570 | |||
7 | A1 | 1418 | 1376 | -16 | A1 | 1392 | |||
8 | A1 | 1330 | 1290 | -24 | A1 | 1314 | |||
9 | A1 | 1277 | 1238 | 56 | A1 | 1182 | |||
10 | A1 | 1095 | 1062 | -21 | A1 | 1083 | |||
11 | A1 | 896 | 869 | -267 | A1 | 1136 | |||
12 | A1 | 393 | 381 | -12 | A1 | 393 | |||
13 | A1 | 162 | 157 | -10 | A1 | 167 | |||
14 | A2 | 1041 | 1010 | 32 | A2 | 978 | |||
15 | A2 | 984 | 954 | 34 | A2 | 920 | |||
16 | A2 | 925 | 897 | 14 | A2 | 883 | |||
17 | A2 | 734 | 712 | 3 | A2 | 709 | |||
18 | A2 | 336 | 326 | -5 | A2 | 331 | |||
19 | A2 | 160 | 155 | -109 | A2 | 264 | |||
20 | B1 | 1025 | 994 | 4 | B1 | 990 | |||
21 | B1 | 928 | 900 | -10 | B1 | 910 | |||
22 | B1 | 851 | 826 | 8 | B1 | 818 | |||
23 | B1 | 606 | 588 | -1 | B1 | 589 | |||
24 | B1 | 106 | 102 | -256 | B1 | 358 | |||
25 | B2 | 3236 | 3139 | 39 | B2 | 3100 | |||
26 | B2 | 3155 | 3060 | -20 | B2 | 3080 | |||
27 | B2 | 3139 | 3045 | -5 | B2 | 3050 | |||
28 | B2 | 3134 | 3040 | -10 | B2 | 3050 | |||
29 | B2 | 1687 | 1636 | 24 | B2 | 1612 | |||
30 | B2 | 1474 | 1429 | -23 | B2 | 1452 | |||
31 | B2 | 1375 | 1334 | -21 | B2 | 1355 | |||
32 | B2 | 1296 | 1258 | -22 | B2 | 1280 | |||
33 | B2 | 1209 | 1173 | 25 | B2 | 1148 | |||
34 | B2 | 963 | 934 | -16 | B2 | 950 | |||
35 | B2 | 688 | 667 | 188 | B2 | 479 | |||
36 | B2 | 351 | 340 | 97 | 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.