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' | 3142 | 3005 | 10 | A' | 2995 | |||
2 | A' | 3141 | 3004 | 36 | A' | 2968 | |||
3 | A' | 3061 | 2928 | -26 | A' | 2954 | |||
4 | A' | 2981 | 2851 | 16 | A' | 2835 | |||
5 | A' | 2969 | 2840 | -29 | A' | 2869 | |||
6 | A' | 1542 | 1475 | -17 | A' | 1492 | |||
7 | A' | 1511 | 1445 | -36 | A' | 1481 | |||
8 | A' | 1507 | 1442 | -31 | A' | 1473 | from solid | ||
9 | A' | 1488 | 1423 | -25 | A' | 1448 | |||
10 | A' | 1439 | 1377 | -19 | A' | 1396 | |||
11 | A' | 1399 | 1338 | -30 | A' | 1368 | |||
12 | A' | 1254 | 1199 | -15 | A' | 1214 | |||
13 | A' | 1195 | 1143 | 8 | A' | 1135 | |||
14 | A' | 1126 | 1077 | -23 | A' | 1100 | |||
15 | A' | 1054 | 1008 | -12 | A' | 1020 | |||
16 | A' | 884 | 846 | -12 | A' | 858 | |||
17 | A' | 476 | 455 | -20 | A' | 475 | |||
18 | A' | 294 | 281 | -7 | A' | 288 | |||
19 | A" | 3145 | 3008 | 27 | A" | 2981 | |||
20 | A" | 3027 | 2895 | -40 | A" | 2935 | |||
21 | A" | 3000 | 2870 | -23 | A" | 2893 | |||
22 | A" | 1486 | 1421 | -43 | A" | 1464 | |||
23 | A" | 1481 | 1417 | -39 | A" | 1456 | |||
24 | A" | 1309 | 1252 | -25 | A" | 1277 | |||
25 | A" | 1207 | 1155 | -20 | A" | 1175 | |||
26 | A" | 1174 | 1123 | -25 | A" | 1148 | from solid | ||
27 | A" | 834 | 798 | -20 | A" | 818 | from solid | ||
28 | A" | 259 | 247 | -31 | A" | 278 | from solid | ||
29 | A" | 198 | 190 | -58 | A" | 248 | |||
30 | A" | 111 | 106 | -9 | 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.