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 | 3248 | 3111 | 14 | A1 | 3097 | |||
2 | A1 | 3182 | 3048 | 33 | A1 | 3015 | |||
3 | A1 | 3169 | 3036 | 6 | A1 | 3030 | |||
4 | A1 | 3161 | 3029 | 14 | A1 | 3015 | |||
5 | A1 | 1710 | 1638 | 16 | A1 | 1622 | |||
6 | A1 | 1644 | 1575 | 5 | A1 | 1570 | |||
7 | A1 | 1455 | 1394 | 2 | A1 | 1392 | |||
8 | A1 | 1359 | 1302 | -12 | A1 | 1314 | |||
9 | A1 | 1301 | 1247 | 65 | A1 | 1182 | |||
10 | A1 | 1112 | 1065 | -18 | A1 | 1083 | |||
11 | A1 | 901 | 863 | -273 | A1 | 1136 | |||
12 | A1 | 394 | 378 | -15 | A1 | 393 | |||
13 | A1 | 167 | 160 | -7 | A1 | 167 | |||
14 | A2 | 1047 | 1003 | 25 | A2 | 978 | |||
15 | A2 | 983 | 941 | 21 | A2 | 920 | |||
16 | A2 | 924 | 885 | 2 | A2 | 883 | |||
17 | A2 | 733 | 703 | -6 | A2 | 709 | |||
18 | A2 | 334 | 320 | -11 | A2 | 331 | |||
19 | A2 | 161 | 155 | -109 | A2 | 264 | |||
20 | B1 | 1033 | 989 | -1 | B1 | 990 | |||
21 | B1 | 926 | 887 | -23 | B1 | 910 | |||
22 | B1 | 852 | 816 | -2 | B1 | 818 | |||
23 | B1 | 608 | 583 | -6 | B1 | 589 | |||
24 | B1 | 107 | 103 | -255 | B1 | 358 | |||
25 | B2 | 3247 | 3111 | 11 | B2 | 3100 | |||
26 | B2 | 3169 | 3036 | -44 | B2 | 3080 | |||
27 | B2 | 3162 | 3029 | -21 | B2 | 3050 | |||
28 | B2 | 3147 | 3015 | -35 | B2 | 3050 | |||
29 | B2 | 1702 | 1631 | 19 | B2 | 1612 | |||
30 | B2 | 1509 | 1446 | -6 | B2 | 1452 | |||
31 | B2 | 1406 | 1347 | -8 | B2 | 1355 | |||
32 | B2 | 1321 | 1265 | -15 | B2 | 1280 | |||
33 | B2 | 1226 | 1175 | 27 | B2 | 1148 | |||
34 | B2 | 973 | 932 | -18 | B2 | 950 | |||
35 | B2 | 689 | 660 | 181 | B2 | 479 | |||
36 | B2 | 352 | 337 | 94 | 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.