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 | 3274 | 3137 | 40 | A1 | 3097 | |||
2 | A1 | 3203 | 3069 | 54 | A1 | 3015 | |||
3 | A1 | 3193 | 3059 | 29 | A1 | 3030 | |||
4 | A1 | 3170 | 3037 | 22 | A1 | 3015 | |||
5 | A1 | 1727 | 1655 | 33 | A1 | 1622 | |||
6 | A1 | 1652 | 1583 | 13 | A1 | 1570 | |||
7 | A1 | 1422 | 1363 | -29 | A1 | 1392 | |||
8 | A1 | 1333 | 1277 | -37 | A1 | 1314 | |||
9 | A1 | 1281 | 1227 | 45 | A1 | 1182 | |||
10 | A1 | 1098 | 1052 | -31 | A1 | 1083 | |||
11 | A1 | 904 | 866 | -270 | A1 | 1136 | |||
12 | A1 | 393 | 377 | -16 | A1 | 393 | |||
13 | A1 | 161 | 155 | -12 | A1 | 167 | |||
14 | A2 | 1045 | 1002 | 24 | A2 | 978 | |||
15 | A2 | 988 | 946 | 26 | A2 | 920 | |||
16 | A2 | 932 | 893 | 10 | A2 | 883 | |||
17 | A2 | 738 | 708 | -1 | A2 | 709 | |||
18 | A2 | 335 | 321 | -10 | A2 | 331 | |||
19 | A2 | 159 | 152 | -112 | A2 | 264 | |||
20 | B1 | 1030 | 987 | -3 | B1 | 990 | |||
21 | B1 | 935 | 896 | -14 | B1 | 910 | |||
22 | B1 | 854 | 818 | 0 | B1 | 818 | |||
23 | B1 | 607 | 582 | -7 | B1 | 589 | |||
24 | B1 | 104 | 100 | -258 | B1 | 358 | |||
25 | B2 | 3273 | 3137 | 37 | B2 | 3100 | |||
26 | B2 | 3191 | 3058 | -22 | B2 | 3080 | |||
27 | B2 | 3173 | 3041 | -9 | B2 | 3050 | |||
28 | B2 | 3168 | 3036 | -14 | B2 | 3050 | |||
29 | B2 | 1711 | 1639 | 27 | B2 | 1612 | |||
30 | B2 | 1478 | 1417 | -35 | B2 | 1452 | |||
31 | B2 | 1377 | 1320 | -35 | B2 | 1355 | |||
32 | B2 | 1297 | 1243 | -37 | B2 | 1280 | |||
33 | B2 | 1217 | 1166 | 18 | B2 | 1148 | |||
34 | B2 | 966 | 926 | -24 | B2 | 950 | |||
35 | B2 | 689 | 660 | 181 | B2 | 479 | |||
36 | B2 | 348 | 333 | 90 | 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.