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 | 2733 | 2614 | 44 | A1 | 2570 | 1 | ||
2 | A1 | 2722 | 2604 | 34 | A1 | 2570 | 2 | ||
3 | A1 | 2618 | 2504 | 29 | A1 | 2475 | 3 | ||
4 | A1 | 2280 | 2180 | 85 | A1 | 2095 | 4 | ||
5 | A1 | 1531 | 1464 | 20 | A1 | 1444 | 5 | ||
6 | A1 | 1206 | 1154 | -101 | A1 | 1255 | 6 | ||
7 | A1 | 1081 | 1034 | -111 | A1 | 1145 | 7 | ||
8 | A1 | 857 | 820 | -145 | A1 | 965 | 10 | ||
9 | A1 | 819 | 783 | -125 | A1 | 908 | 8 | ||
10 | A1 | 748 | 715 | -112 | A1 | 827 | 11 | ||
11 | A1 | 581 | 555 | -230 | A1 | 785 | 9 | ||
12 | A1 | 263 | 252 | -307 | A1 | 559 | 12 | ||
13 | A2 | 2292 | 2193 | 43 | A2 | 2150 | 13 | ||
14 | A2 | 1428 | 1366 | 58 | A2 | 1308 | 14 | ||
15 | A2 | 1153 | 1103 | -14 | A2 | 1117 | 15 | ||
16 | A2 | 1041 | 996 | -27 | A2 | 1023 | 16 | ||
17 | A2 | 916 | 876 | 8 | A2 | 868 | 17 | ||
18 | A2 | 650 | 622 | -115 | A2 | 737 | 18 | ||
19 | A2 | 442 | 423 | -239 | A2 | 662 | 19 | ||
20 | B1 | 2725 | 2607 | 37 | B1 | 2570 | 20 | ||
21 | B1 | 2270 | 2171 | 21 | B1 | 2150 | 21 | ||
22 | B1 | 1482 | 1417 | 93 | B1 | 1324 | 22 | ||
23 | B1 | 1172 | 1121 | -75 | B1 | 1196 | 23 | ||
24 | B1 | 1044 | 999 | 33 | B1 | 966 | 24 | ||
25 | B1 | 947 | 905 | 59 | B1 | 846 | 25 | ||
26 | B1 | 784 | 750 | ||||||
27 | B1 | 570 | 545 | ||||||
28 | B2 | 2724 | 2605 | 35 | B2 | 2570 | 28 | ||
29 | B2 | 2616 | 2502 | 27 | B2 | 2475 | 29 | ||
30 | B2 | 2283 | 2184 | 34 | B2 | 2150 | 30 | ||
31 | B2 | 1295 | 1239 | -149 | B2 | 1388 | 31 | ||
32 | B2 | 1179 | 1128 | -12 | B2 | 1140 | 33 | ||
33 | B2 | 939 | 898 | -166 | B2 | 1064 | 32 | ||
34 | B2 | 856 | 818 | -80 | B2 | 898 | 34 | ||
35 | B2 | 471 | 451 | -21 | B2 | 472 | 35 | ||
36 | B2 | 352 | 337 | 101 | B2 | 236 | 36 |
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.