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 | 3220 | 3112 | 15 | A1 | 3097 | |||
2 | A1 | 3161 | 3054 | 39 | A1 | 3015 | |||
3 | A1 | 3149 | 3043 | 13 | A1 | 3030 | |||
4 | A1 | 3133 | 3027 | 12 | A1 | 3015 | |||
5 | A1 | 1695 | 1637 | 15 | A1 | 1622 | |||
6 | A1 | 1628 | 1573 | 3 | A1 | 1570 | |||
7 | A1 | 1444 | 1395 | 3 | A1 | 1392 | |||
8 | A1 | 1352 | 1306 | -8 | A1 | 1314 | |||
9 | A1 | 1295 | 1251 | 69 | A1 | 1182 | |||
10 | A1 | 1109 | 1072 | -11 | A1 | 1083 | |||
11 | A1 | 897 | 866 | -270 | A1 | 1136 | |||
12 | A1 | 397 | 383 | -10 | A1 | 393 | |||
13 | A1 | 164 | 158 | -9 | A1 | 167 | |||
14 | A2 | 1035 | 1000 | 22 | A2 | 978 | |||
15 | A2 | 975 | 942 | 22 | A2 | 920 | |||
16 | A2 | 919 | 888 | 5 | A2 | 883 | |||
17 | A2 | 731 | 707 | -2 | A2 | 709 | |||
18 | A2 | 332 | 321 | -10 | A2 | 331 | |||
19 | A2 | 152 | 147 | -117 | A2 | 264 | |||
20 | B1 | 1023 | 989 | -1 | B1 | 990 | |||
21 | B1 | 923 | 891 | -19 | B1 | 910 | |||
22 | B1 | 843 | 814 | -4 | B1 | 818 | |||
23 | B1 | 602 | 582 | -7 | B1 | 589 | |||
24 | B1 | 103 | 100 | -258 | B1 | 358 | |||
25 | B2 | 3220 | 3111 | 11 | B2 | 3100 | |||
26 | B2 | 3146 | 3040 | -40 | B2 | 3080 | |||
27 | B2 | 3134 | 3028 | -22 | B2 | 3050 | |||
28 | B2 | 3126 | 3020 | -30 | B2 | 3050 | |||
29 | B2 | 1686 | 1629 | 17 | B2 | 1612 | |||
30 | B2 | 1498 | 1448 | -4 | B2 | 1452 | |||
31 | B2 | 1398 | 1351 | -4 | B2 | 1355 | |||
32 | B2 | 1318 | 1273 | -7 | B2 | 1280 | |||
33 | B2 | 1219 | 1178 | 30 | B2 | 1148 | |||
34 | B2 | 971 | 938 | -12 | B2 | 950 | |||
35 | B2 | 691 | 668 | 189 | B2 | 479 | |||
36 | B2 | 354 | 342 | 99 | 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.