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' | 3097 | 3054 | 59 | A' | 2995 | |||
2 | A' | 3084 | 3041 | 73 | A' | 2968 | |||
3 | A' | 2997 | 2956 | 2 | A' | 2954 | |||
4 | A' | 2920 | 2880 | 45 | A' | 2835 | |||
5 | A' | 2901 | 2861 | -8 | A' | 2869 | |||
6 | A' | 1524 | 1503 | 11 | A' | 1492 | |||
7 | A' | 1505 | 1484 | 3 | A' | 1481 | |||
8 | A' | 1496 | 1475 | 2 | A' | 1473 | from solid | ||
9 | A' | 1451 | 1431 | -17 | A' | 1448 | |||
10 | A' | 1411 | 1391 | -5 | A' | 1396 | |||
11 | A' | 1381 | 1361 | -7 | A' | 1368 | |||
12 | A' | 1184 | 1168 | -46 | A' | 1214 | |||
13 | A' | 1099 | 1084 | -51 | A' | 1135 | |||
14 | A' | 1073 | 1058 | -42 | A' | 1100 | |||
15 | A' | 1001 | 987 | -33 | A' | 1020 | |||
16 | A' | 813 | 802 | -56 | A' | 858 | |||
17 | A' | 451 | 445 | -30 | A' | 475 | |||
18 | A' | 274 | 270 | -18 | A' | 288 | |||
19 | A" | 3091 | 3049 | 68 | A" | 2981 | |||
20 | A" | 2975 | 2934 | -1 | A" | 2935 | |||
21 | A" | 2937 | 2896 | 3 | A" | 2893 | |||
22 | A" | 1484 | 1463 | -1 | A" | 1464 | |||
23 | A" | 1476 | 1455 | -1 | A" | 1456 | |||
24 | A" | 1269 | 1251 | -26 | A" | 1277 | |||
25 | A" | 1164 | 1148 | -27 | A" | 1175 | |||
26 | A" | 1123 | 1107 | -41 | A" | 1148 | from solid | ||
27 | A" | 830 | 818 | 0 | A" | 818 | from solid | ||
28 | A" | 253 | 249 | -29 | A" | 278 | from solid | ||
29 | A" | 205 | 202 | -46 | A" | 248 | |||
30 | A" | 113 | 111 | -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.