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 | 3258 | 3120 | 23 | A1 | 3097 | |||
2 | A1 | 3191 | 3056 | 41 | A1 | 3015 | |||
3 | A1 | 3175 | 3041 | 11 | A1 | 3030 | |||
4 | A1 | 3163 | 3029 | 14 | A1 | 3015 | |||
5 | A1 | 1716 | 1644 | 22 | A1 | 1622 | |||
6 | A1 | 1648 | 1578 | 8 | A1 | 1570 | |||
7 | A1 | 1434 | 1373 | -19 | A1 | 1392 | |||
8 | A1 | 1352 | 1294 | -20 | A1 | 1314 | |||
9 | A1 | 1286 | 1231 | 49 | A1 | 1182 | |||
10 | A1 | 1096 | 1050 | -33 | A1 | 1083 | |||
11 | A1 | 897 | 859 | -277 | A1 | 1136 | |||
12 | A1 | 391 | 374 | -19 | A1 | 393 | |||
13 | A1 | 172 | 164 | -3 | A1 | 167 | |||
14 | A2 | 1046 | 1002 | 24 | A2 | 978 | |||
15 | A2 | 987 | 945 | 25 | A2 | 920 | |||
16 | A2 | 935 | 895 | 12 | A2 | 883 | |||
17 | A2 | 740 | 709 | 0 | A2 | 709 | |||
18 | A2 | 331 | 317 | -14 | A2 | 331 | |||
19 | A2 | 153 | 147 | -117 | A2 | 264 | |||
20 | B1 | 1034 | 990 | 0 | B1 | 990 | |||
21 | B1 | 938 | 898 | -12 | B1 | 910 | |||
22 | B1 | 855 | 819 | 1 | B1 | 818 | |||
23 | B1 | 609 | 583 | -6 | B1 | 589 | |||
24 | B1 | 103 | 99 | -259 | B1 | 358 | |||
25 | B2 | 3258 | 3120 | 20 | B2 | 3100 | |||
26 | B2 | 3174 | 3040 | -40 | B2 | 3080 | |||
27 | B2 | 3162 | 3028 | -22 | B2 | 3050 | |||
28 | B2 | 3154 | 3020 | -30 | B2 | 3050 | |||
29 | B2 | 1702 | 1630 | 18 | B2 | 1612 | |||
30 | B2 | 1483 | 1420 | -32 | B2 | 1452 | |||
31 | B2 | 1383 | 1324 | -31 | B2 | 1355 | |||
32 | B2 | 1295 | 1240 | -40 | B2 | 1280 | |||
33 | B2 | 1211 | 1159 | 11 | B2 | 1148 | |||
34 | B2 | 962 | 921 | -29 | B2 | 950 | |||
35 | B2 | 682 | 654 | 175 | B2 | 479 | |||
36 | B2 | 341 | 327 | 84 | 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.