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 | A' | 3155 | 3004 | 9 | A' | 2995 | |||
2 | A' | 3147 | 2997 | 29 | A' | 2968 | |||
3 | A' | 3066 | 2920 | -34 | A' | 2954 | |||
4 | A' | 3011 | 2868 | 33 | A' | 2835 | |||
5 | A' | 2999 | 2857 | -12 | A' | 2869 | |||
6 | A' | 1538 | 1465 | -27 | A' | 1492 | |||
7 | A' | 1514 | 1442 | -39 | A' | 1481 | |||
8 | A' | 1502 | 1430 | -43 | A' | 1473 | from solid | ||
9 | A' | 1486 | 1415 | -33 | A' | 1448 | |||
10 | A' | 1432 | 1364 | -32 | A' | 1396 | |||
11 | A' | 1392 | 1326 | -42 | A' | 1368 | |||
12 | A' | 1266 | 1206 | -8 | A' | 1214 | |||
13 | A' | 1217 | 1159 | 24 | A' | 1135 | |||
14 | A' | 1123 | 1070 | -30 | A' | 1100 | |||
15 | A' | 1070 | 1019 | -1 | A' | 1020 | |||
16 | A' | 888 | 846 | -12 | A' | 858 | |||
17 | A' | 477 | 454 | -21 | A' | 475 | |||
18 | A' | 293 | 279 | -9 | A' | 288 | |||
19 | A" | 3155 | 3005 | 24 | A" | 2981 | |||
20 | A" | 3062 | 2916 | -19 | A" | 2935 | |||
21 | A" | 3034 | 2889 | -4 | A" | 2893 | |||
22 | A" | 1493 | 1422 | -42 | A" | 1464 | |||
23 | A" | 1482 | 1411 | -45 | A" | 1456 | |||
24 | A" | 1302 | 1240 | -37 | A" | 1277 | |||
25 | A" | 1209 | 1151 | -24 | A" | 1175 | |||
26 | A" | 1175 | 1119 | -29 | A" | 1148 | from solid | ||
27 | A" | 816 | 777 | -41 | A" | 818 | from solid | ||
28 | A" | 259 | 247 | -31 | A" | 278 | from solid | ||
29 | A" | 206 | 196 | -52 | A" | 248 | |||
30 | A" | 124 | 119 | 4 | A" | 115 |
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.