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 | 3280 | 3117 | 20 | A1 | 3097 | |||
2 | A1 | 3214 | 3054 | 39 | A1 | 3015 | |||
3 | A1 | 3190 | 3031 | 1 | A1 | 3030 | |||
4 | A1 | 3177 | 3019 | 4 | A1 | 3015 | |||
5 | A1 | 1696 | 1612 | -10 | A1 | 1622 | |||
6 | A1 | 1612 | 1532 | -38 | A1 | 1570 | |||
7 | A1 | 1439 | 1367 | -25 | A1 | 1392 | |||
8 | A1 | 1344 | 1277 | -37 | A1 | 1314 | |||
9 | A1 | 1284 | 1220 | 38 | A1 | 1182 | |||
10 | A1 | 1100 | 1046 | -37 | A1 | 1083 | |||
11 | A1 | 900 | 855 | -281 | A1 | 1136 | |||
12 | A1 | 393 | 373 | -20 | A1 | 393 | |||
13 | A1 | 168 | 160 | -7 | A1 | 167 | |||
14 | A2 | 1007 | 957 | -21 | A2 | 978 | |||
15 | A2 | 915 | 869 | -51 | A2 | 920 | |||
16 | A2 | 880 | 837 | -46 | A2 | 883 | |||
17 | A2 | 683 | 649 | -60 | A2 | 709 | |||
18 | A2 | 304 | 289 | -42 | A2 | 331 | |||
19 | A2 | 124 | 117 | -147 | A2 | 264 | |||
20 | B1 | 1011 | 961 | -29 | B1 | 990 | |||
21 | B1 | 884 | 840 | -70 | B1 | 910 | |||
22 | B1 | 811 | 771 | -47 | B1 | 818 | |||
23 | B1 | 586 | 557 | -32 | B1 | 589 | |||
24 | B1 | 93 | 88 | -270 | B1 | 358 | |||
25 | B2 | 3279 | 3116 | 16 | B2 | 3100 | |||
26 | B2 | 3199 | 3040 | -40 | B2 | 3080 | |||
27 | B2 | 3177 | 3019 | -31 | B2 | 3050 | |||
28 | B2 | 3169 | 3011 | -39 | B2 | 3050 | |||
29 | B2 | 1672 | 1589 | -23 | B2 | 1612 | |||
30 | B2 | 1492 | 1418 | -34 | B2 | 1452 | |||
31 | B2 | 1384 | 1316 | -39 | B2 | 1355 | |||
32 | B2 | 1303 | 1238 | -42 | B2 | 1280 | |||
33 | B2 | 1216 | 1156 | 8 | B2 | 1148 | |||
34 | B2 | 967 | 919 | -31 | B2 | 950 | |||
35 | B2 | 684 | 650 | 171 | B2 | 479 | |||
36 | B2 | 349 | 331 | 88 | 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.