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 | 3183 | 3131 | 34 | A1 | 3097 | |||
2 | A1 | 3106 | 3055 | 40 | A1 | 3015 | |||
3 | A1 | 3097 | 3046 | 16 | A1 | 3030 | |||
4 | A1 | 3092 | 3041 | 26 | A1 | 3015 | |||
5 | A1 | 1650 | 1623 | 1 | A1 | 1622 | |||
6 | A1 | 1591 | 1564 | -6 | A1 | 1570 | |||
7 | A1 | 1407 | 1384 | -8 | A1 | 1392 | |||
8 | A1 | 1315 | 1294 | -20 | A1 | 1314 | |||
9 | A1 | 1265 | 1244 | 62 | A1 | 1182 | |||
10 | A1 | 1081 | 1063 | -20 | A1 | 1083 | |||
11 | A1 | 884 | 869 | -267 | A1 | 1136 | |||
12 | A1 | 383 | 377 | -16 | A1 | 393 | |||
13 | A1 | 162 | 159 | -8 | A1 | 167 | |||
14 | A2 | 1008 | 991 | 13 | A2 | 978 | |||
15 | A2 | 936 | 921 | 1 | A2 | 920 | |||
16 | A2 | 874 | 859 | -24 | A2 | 883 | |||
17 | A2 | 708 | 696 | -13 | A2 | 709 | |||
18 | A2 | 319 | 314 | -17 | A2 | 331 | |||
19 | A2 | 166 | 163 | -101 | A2 | 264 | |||
20 | B1 | 995 | 978 | -12 | B1 | 990 | |||
21 | B1 | 876 | 862 | -48 | B1 | 910 | |||
22 | B1 | 824 | 810 | -8 | B1 | 818 | |||
23 | B1 | 589 | 579 | -10 | B1 | 589 | |||
24 | B1 | 109 | 107 | -251 | B1 | 358 | |||
25 | B2 | 3183 | 3130 | 30 | B2 | 3100 | |||
26 | B2 | 3098 | 3047 | -33 | B2 | 3080 | |||
27 | B2 | 3092 | 3041 | -9 | B2 | 3050 | |||
28 | B2 | 3076 | 3025 | -25 | B2 | 3050 | |||
29 | B2 | 1648 | 1621 | 9 | B2 | 1612 | |||
30 | B2 | 1463 | 1439 | -13 | B2 | 1452 | |||
31 | B2 | 1360 | 1337 | -18 | B2 | 1355 | |||
32 | B2 | 1276 | 1255 | -25 | B2 | 1280 | |||
33 | B2 | 1199 | 1179 | 31 | B2 | 1148 | |||
34 | B2 | 949 | 933 | -17 | B2 | 950 | |||
35 | B2 | 672 | 661 | 182 | B2 | 479 | |||
36 | B2 | 340 | 335 | 92 | 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.