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' | 3172 | 3062 | 67 | A' | 2995 | |||
2 | A' | 3134 | 3025 | 57 | A' | 2968 | |||
3 | A' | 3033 | 2928 | -26 | A' | 2954 | |||
4 | A' | 2996 | 2892 | 57 | A' | 2835 | |||
5 | A' | 2990 | 2886 | 17 | A' | 2869 | |||
6 | A' | 1555 | 1501 | 9 | A' | 1492 | |||
7 | A' | 1543 | 1489 | 8 | A' | 1481 | |||
8 | A' | 1537 | 1484 | 11 | A' | 1473 | from solid | ||
9 | A' | 1488 | 1437 | -11 | A' | 1448 | |||
10 | A' | 1459 | 1408 | 12 | A' | 1396 | |||
11 | A' | 1424 | 1375 | 7 | A' | 1368 | |||
12 | A' | 1209 | 1167 | -47 | A' | 1214 | |||
13 | A' | 1121 | 1083 | -52 | A' | 1135 | |||
14 | A' | 1081 | 1044 | -56 | A' | 1100 | |||
15 | A' | 998 | 964 | -56 | A' | 1020 | |||
16 | A' | 804 | 776 | -82 | A' | 858 | |||
17 | A' | 443 | 428 | -47 | A' | 475 | |||
18 | A' | 271 | 261 | -27 | A' | 288 | |||
19 | A" | 3152 | 3043 | 62 | A" | 2981 | |||
20 | A" | 3084 | 2977 | 42 | A" | 2935 | |||
21 | A" | 3046 | 2940 | 47 | A" | 2893 | |||
22 | A" | 1524 | 1471 | 7 | A" | 1464 | |||
23 | A" | 1523 | 1470 | 14 | A" | 1456 | |||
24 | A" | 1297 | 1252 | -25 | A" | 1277 | |||
25 | A" | 1189 | 1148 | -27 | A" | 1175 | |||
26 | A" | 1142 | 1103 | -45 | A" | 1148 | from solid | ||
27 | A" | 852 | 822 | 4 | A" | 818 | from solid | ||
28 | A" | 247 | 238 | -40 | A" | 278 | from solid | ||
29 | A" | 195 | 189 | -59 | A" | 248 | |||
30 | A" | 98 | 94 | -21 | 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.