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' | 3141 | 3005 | 10 | A' | 2995 | |||
2 | A' | 3140 | 3003 | 35 | A' | 2968 | |||
3 | A' | 3064 | 2931 | -23 | A' | 2954 | |||
4 | A' | 2988 | 2858 | 23 | A' | 2835 | |||
5 | A' | 2977 | 2848 | -21 | A' | 2869 | |||
6 | A' | 1536 | 1469 | -23 | A' | 1492 | |||
7 | A' | 1509 | 1443 | -38 | A' | 1481 | |||
8 | A' | 1504 | 1439 | -34 | A' | 1473 | from solid | ||
9 | A' | 1485 | 1420 | -28 | A' | 1448 | |||
10 | A' | 1431 | 1369 | -27 | A' | 1396 | |||
11 | A' | 1397 | 1337 | -31 | A' | 1368 | |||
12 | A' | 1251 | 1196 | -18 | A' | 1214 | |||
13 | A' | 1191 | 1139 | 4 | A' | 1135 | |||
14 | A' | 1122 | 1074 | -26 | A' | 1100 | |||
15 | A' | 1052 | 1006 | -14 | A' | 1020 | |||
16 | A' | 877 | 839 | -19 | A' | 858 | |||
17 | A' | 474 | 453 | -22 | A' | 475 | |||
18 | A' | 292 | 279 | -9 | A' | 288 | |||
19 | A" | 3144 | 3008 | 27 | A" | 2981 | |||
20 | A" | 3034 | 2902 | -33 | A" | 2935 | |||
21 | A" | 3006 | 2875 | -18 | A" | 2893 | |||
22 | A" | 1488 | 1424 | -40 | A" | 1464 | |||
23 | A" | 1481 | 1417 | -39 | A" | 1456 | |||
24 | A" | 1306 | 1249 | -28 | A" | 1277 | |||
25 | A" | 1203 | 1151 | -24 | A" | 1175 | |||
26 | A" | 1172 | 1121 | -27 | A" | 1148 | from solid | ||
27 | A" | 829 | 793 | -25 | A" | 818 | from solid | ||
28 | A" | 244 | 233 | -45 | A" | 278 | from solid | ||
29 | A" | 183 | 175 | -73 | A" | 248 | |||
30 | A" | 108 | 103 | -12 | 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.