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 | 3101 | 2997 | 44 | A1 | 2953 | from fit | ||
2 | A1 | 3036 | 2935 | 63 | A1 | 2872 | |||
3 | A1 | 2958 | 2860 | -2 | A1 | 2862 | |||
4 | A1 | 1537 | 1486 | -6 | A1 | 1492 | |||
5 | A1 | 1503 | 1453 | -1 | A1 | 1454 | |||
6 | A1 | 1450 | 1402 | -17 | A1 | 1419 | |||
7 | A1 | 1408 | 1361 | -10 | A1 | 1371 | |||
8 | A1 | 1178 | 1139 | -5 | A1 | 1144 | |||
9 | A1 | 1050 | 1015 | -63 | A1 | 1078 | |||
10 | A1 | 856 | 827 | -21 | A1 | 848 | |||
11 | A1 | 438 | 423 | -20 | A1 | 443 | |||
12 | A1 | 193 | 187 | -53 | A1 | 240 | |||
13 | A2 | 3104 | 3001 | 21 | A2 | 2980 | |||
14 | A2 | 2973 | 2874 | -61 | A2 | 2935 | |||
15 | A2 | 1485 | 1435 | -18 | A2 | 1453 | |||
16 | A2 | 1296 | 1253 | -23 | A2 | 1276 | |||
17 | A2 | 1171 | 1132 | -3 | A2 | 1135 | |||
18 | A2 | 820 | 793 | -1 | A2 | 794 | |||
19 | A2 | 244 | 236 | 6 | A2 | 230 | |||
20 | A2 | 105 | 101 | -36 | A2 | 137 | |||
21 | B1 | 3105 | 3001 | 20 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 2971 | 2872 | -64 | B1 | 2936 | |||
23 | B1 | 1485 | 1436 | -17 | B1 | 1453 | |||
24 | B1 | 1302 | 1258 | -20 | B1 | 1278 | |||
25 | B1 | 1201 | 1161 | -9 | B1 | 1170 | |||
26 | B1 | 832 | 804 | -19 | B1 | 823 | |||
27 | B1 | 249 | 241 | -4 | B1 | 245 | |||
28 | B1 | 106 | 102 | -24 | B1 | 126 | |||
29 | B2 | 3101 | 2997 | 44 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3036 | 2934 | 62 | B2 | 2872 | |||
31 | B2 | 2946 | 2848 | -12 | B2 | 2860 | |||
32 | B2 | 1520 | 1469 | -12 | B2 | 1481 | |||
33 | B2 | 1500 | 1450 | -4 | B2 | 1454 | |||
34 | B2 | 1415 | 1367 | -14 | B2 | 1381 | |||
35 | B2 | 1384 | 1337 | -17 | B2 | 1354 | |||
36 | B2 | 1149 | 1111 | -19 | B2 | 1130 | |||
37 | B2 | 1096 | 1059 | 12 | B2 | 1047 | |||
38 | B2 | 943 | 912 | -11 | B2 | 923 | |||
39 | B2 | 434 | 420 | -21 | 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.