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 | 3148 | 3017 | 64 | A1 | 2953 | from fit | ||
2 | A1 | 3064 | 2936 | 64 | A1 | 2872 | |||
3 | A1 | 2975 | 2851 | -11 | A1 | 2862 | |||
4 | A1 | 1550 | 1485 | -7 | A1 | 1492 | |||
5 | A1 | 1511 | 1448 | -6 | A1 | 1454 | |||
6 | A1 | 1460 | 1400 | -19 | A1 | 1419 | |||
7 | A1 | 1405 | 1346 | -25 | A1 | 1371 | |||
8 | A1 | 1190 | 1141 | -3 | A1 | 1144 | |||
9 | A1 | 1072 | 1027 | -51 | A1 | 1078 | |||
10 | A1 | 868 | 832 | -16 | A1 | 848 | |||
11 | A1 | 443 | 424 | -19 | A1 | 443 | |||
12 | A1 | 193 | 185 | -55 | A1 | 240 | |||
13 | A2 | 3152 | 3021 | 41 | A2 | 2980 | |||
14 | A2 | 2999 | 2874 | -61 | A2 | 2935 | |||
15 | A2 | 1492 | 1430 | -23 | A2 | 1453 | |||
16 | A2 | 1297 | 1243 | -33 | A2 | 1276 | |||
17 | A2 | 1174 | 1125 | -10 | A2 | 1135 | |||
18 | A2 | 819 | 785 | -9 | A2 | 794 | |||
19 | A2 | 253 | 242 | 12 | A2 | 230 | |||
20 | A2 | 105 | 100 | -37 | A2 | 137 | |||
21 | B1 | 3152 | 3021 | 40 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 2996 | 2871 | -65 | B1 | 2936 | |||
23 | B1 | 1492 | 1430 | -23 | B1 | 1453 | |||
24 | B1 | 1303 | 1249 | -29 | B1 | 1278 | |||
25 | B1 | 1206 | 1156 | -14 | B1 | 1170 | |||
26 | B1 | 831 | 796 | -27 | B1 | 823 | |||
27 | B1 | 257 | 247 | 2 | B1 | 245 | |||
28 | B1 | 106 | 102 | -24 | B1 | 126 | |||
29 | B2 | 3148 | 3017 | 64 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3063 | 2936 | 64 | B2 | 2872 | |||
31 | B2 | 2962 | 2839 | -21 | B2 | 2860 | |||
32 | B2 | 1527 | 1463 | -18 | B2 | 1481 | |||
33 | B2 | 1508 | 1446 | -8 | B2 | 1454 | |||
34 | B2 | 1422 | 1363 | -18 | B2 | 1381 | |||
35 | B2 | 1382 | 1325 | -29 | B2 | 1354 | |||
36 | B2 | 1191 | 1142 | 12 | B2 | 1130 | |||
37 | B2 | 1104 | 1058 | 11 | B2 | 1047 | |||
38 | B2 | 955 | 916 | -7 | B2 | 923 | |||
39 | B2 | 433 | 415 | -26 | 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.