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 | A1 | 3152 | 3019 | 66 | A1 | 2953 | from fit | ||
2 | A1 | 3066 | 2936 | 64 | A1 | 2872 | |||
3 | A1 | 2996 | 2869 | 7 | A1 | 2862 | |||
4 | A1 | 1575 | 1508 | 16 | A1 | 1492 | |||
5 | A1 | 1546 | 1480 | 26 | A1 | 1454 | |||
6 | A1 | 1467 | 1405 | -14 | A1 | 1419 | |||
7 | A1 | 1450 | 1389 | 18 | A1 | 1371 | |||
8 | A1 | 1188 | 1138 | -6 | A1 | 1144 | |||
9 | A1 | 1071 | 1025 | -53 | A1 | 1078 | |||
10 | A1 | 842 | 807 | -41 | A1 | 848 | |||
11 | A1 | 436 | 418 | -25 | A1 | 443 | |||
12 | A1 | 189 | 181 | -59 | A1 | 240 | |||
13 | A2 | 3163 | 3029 | 49 | A2 | 2980 | |||
14 | A2 | 3029 | 2901 | -34 | A2 | 2935 | |||
15 | A2 | 1527 | 1462 | 9 | A2 | 1453 | |||
16 | A2 | 1308 | 1253 | -23 | A2 | 1276 | |||
17 | A2 | 1181 | 1131 | -4 | A2 | 1135 | |||
18 | A2 | 847 | 811 | 17 | A2 | 794 | |||
19 | A2 | 245 | 235 | 5 | A2 | 230 | |||
20 | A2 | 99 | 95 | -42 | A2 | 137 | |||
21 | B1 | 3163 | 3030 | 49 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3028 | 2900 | -36 | B1 | 2936 | |||
23 | B1 | 1527 | 1462 | 9 | B1 | 1453 | |||
24 | B1 | 1313 | 1257 | -21 | B1 | 1278 | |||
25 | B1 | 1212 | 1160 | -10 | B1 | 1170 | |||
26 | B1 | 858 | 822 | -1 | B1 | 823 | |||
27 | B1 | 248 | 237 | -8 | B1 | 245 | |||
28 | B1 | 100 | 96 | -30 | B1 | 126 | |||
29 | B2 | 3152 | 3019 | 66 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3066 | 2936 | 64 | B2 | 2872 | |||
31 | B2 | 2986 | 2860 | 0 | B2 | 2860 | |||
32 | B2 | 1558 | 1492 | 11 | B2 | 1481 | |||
33 | B2 | 1543 | 1478 | 23 | B2 | 1454 | |||
34 | B2 | 1456 | 1394 | 13 | B2 | 1381 | |||
35 | B2 | 1396 | 1337 | -17 | B2 | 1354 | |||
36 | B2 | 1142 | 1094 | -36 | B2 | 1130 | |||
37 | B2 | 1118 | 1071 | 24 | B2 | 1047 | |||
38 | B2 | 967 | 926 | 3 | B2 | 923 | |||
39 | B2 | 428 | 410 | -31 | B2 | 441 |
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.