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 | 3111 | 2977 | 43 | A1 | 2934 | |||
2 | A1 | 3090 | 2957 | 65 | A1 | 2892 | |||
3 | A1 | 1705 | 1632 | -182 | A1 | 1814 | |||
4 | A1 | 1568 | 1500 | 30 | A1 | 1470 | |||
5 | A1 | 1529 | 1463 | 62 | A1 | 1401 | |||
6 | A1 | 1287 | 1231 | -60 | A1 | 1291 | |||
7 | A1 | 967 | 926 | -91 | A1 | 1017 | |||
8 | A1 | 849 | 812 | -36 | A1 | 848 | |||
9 | A1 | 671 | 642 | -25 | A1 | 667 | |||
10 | A2 | 3151 | 3015 | 36 | A2 | 2979 | |||
11 | A2 | 1254 | 1200 | 4 | A2 | 1196 | |||
12 | A2 | 989 | 947 | -216 | A2 | 1163 | |||
13 | A2 | 726 | 695 | -214 | A2 | 909 | |||
14 | B1 | 3176 | 3039 | 34 | B1 | 3005 | B1 and B2 switched | ||
15 | B1 | 3144 | 3008 | 29 | B1 | 2979 | |||
16 | B1 | 1243 | 1190 | -19 | B1 | 1209 | |||
17 | B1 | 1140 | 1091 | 18 | B1 | 1073 | |||
18 | B1 | 783 | 749 | 15 | B1 | 734 | |||
19 | B1 | 403 | 386 | -9 | B1 | 395 | |||
20 | B1 | 60 | 58 | -5 | B1 | 63 | |||
21 | B2 | 3087 | 2954 | 20 | B2 | 2934 | B1 and B2 switched | ||
22 | B2 | 1520 | 1454 | 53 | B2 | 1401 | |||
23 | B2 | 1302 | 1246 | -84 | B2 | 1330 | |||
24 | B2 | 1247 | 1194 | -49 | B2 | 1243 | |||
25 | B2 | 1104 | 1057 | -68 | B2 | 1125 | |||
26 | B2 | 927 | 887 | -70 | B2 | 957 | |||
27 | B2 | 455 | 435 | -22 | B2 | 457 |
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.