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 | 3138 | 3013 | 60 | A1 | 2953 | from fit | ||
2 | A1 | 3058 | 2936 | 64 | A1 | 2872 | |||
3 | A1 | 2974 | 2855 | -7 | A1 | 2862 | |||
4 | A1 | 1535 | 1474 | -18 | A1 | 1492 | |||
5 | A1 | 1499 | 1440 | -14 | A1 | 1454 | |||
6 | A1 | 1450 | 1392 | -27 | A1 | 1419 | |||
7 | A1 | 1393 | 1337 | -34 | A1 | 1371 | |||
8 | A1 | 1186 | 1139 | -5 | A1 | 1144 | |||
9 | A1 | 1072 | 1029 | -49 | A1 | 1078 | |||
10 | A1 | 864 | 830 | -18 | A1 | 848 | |||
11 | A1 | 437 | 420 | -23 | A1 | 443 | |||
12 | A1 | 189 | 181 | -59 | A1 | 240 | |||
13 | A2 | 3140 | 3014 | 34 | A2 | 2980 | |||
14 | A2 | 2996 | 2877 | -58 | A2 | 2935 | |||
15 | A2 | 1476 | 1417 | -36 | A2 | 1453 | |||
16 | A2 | 1293 | 1241 | -35 | A2 | 1276 | |||
17 | A2 | 1167 | 1121 | -14 | A2 | 1135 | |||
18 | A2 | 814 | 781 | -13 | A2 | 794 | |||
19 | A2 | 247 | 237 | 7 | A2 | 230 | |||
20 | A2 | 101 | 97 | -40 | A2 | 137 | |||
21 | B1 | 3140 | 3015 | 34 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 2993 | 2874 | -62 | B1 | 2936 | |||
23 | B1 | 1476 | 1417 | -36 | B1 | 1453 | |||
24 | B1 | 1296 | 1245 | -33 | B1 | 1278 | |||
25 | B1 | 1198 | 1150 | -20 | B1 | 1170 | |||
26 | B1 | 827 | 794 | -29 | B1 | 823 | |||
27 | B1 | 254 | 244 | -1 | B1 | 245 | |||
28 | B1 | 104 | 100 | -26 | B1 | 126 | |||
29 | B2 | 3137 | 3012 | 59 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3058 | 2936 | 64 | B2 | 2872 | |||
31 | B2 | 2963 | 2845 | -15 | B2 | 2860 | |||
32 | B2 | 1516 | 1455 | -26 | B2 | 1481 | |||
33 | B2 | 1496 | 1437 | -17 | B2 | 1454 | |||
34 | B2 | 1409 | 1352 | -29 | B2 | 1381 | |||
35 | B2 | 1374 | 1319 | -35 | B2 | 1354 | |||
36 | B2 | 1184 | 1137 | 7 | B2 | 1130 | |||
37 | B2 | 1102 | 1058 | 11 | B2 | 1047 | |||
38 | B2 | 954 | 916 | -7 | B2 | 923 | |||
39 | B2 | 428 | 411 | -30 | 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.