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 | 3153 | 3016 | 63 | A1 | 2953 | from fit | ||
2 | A1 | 3070 | 2937 | 65 | A1 | 2872 | |||
3 | A1 | 2990 | 2860 | -2 | A1 | 2862 | |||
4 | A1 | 1533 | 1467 | -25 | A1 | 1492 | |||
5 | A1 | 1501 | 1436 | -18 | A1 | 1454 | |||
6 | A1 | 1449 | 1386 | -33 | A1 | 1419 | |||
7 | A1 | 1394 | 1333 | -38 | A1 | 1371 | |||
8 | A1 | 1183 | 1132 | -12 | A1 | 1144 | |||
9 | A1 | 1075 | 1028 | -50 | A1 | 1078 | |||
10 | A1 | 862 | 825 | -23 | A1 | 848 | |||
11 | A1 | 438 | 419 | -24 | A1 | 443 | |||
12 | A1 | 191 | 182 | -58 | A1 | 240 | |||
13 | A2 | 3159 | 3022 | 42 | A2 | 2980 | |||
14 | A2 | 3018 | 2887 | -48 | A2 | 2935 | |||
15 | A2 | 1481 | 1417 | -36 | A2 | 1453 | |||
16 | A2 | 1289 | 1233 | -43 | A2 | 1276 | |||
17 | A2 | 1165 | 1114 | -21 | A2 | 1135 | |||
18 | A2 | 812 | 777 | -17 | A2 | 794 | |||
19 | A2 | 245 | 235 | 5 | A2 | 230 | |||
20 | A2 | 102 | 98 | -39 | A2 | 137 | |||
21 | B1 | 3159 | 3022 | 41 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3014 | 2883 | -53 | B1 | 2936 | |||
23 | B1 | 1482 | 1417 | -36 | B1 | 1453 | |||
24 | B1 | 1298 | 1241 | -37 | B1 | 1278 | |||
25 | B1 | 1194 | 1142 | -28 | B1 | 1170 | |||
26 | B1 | 825 | 789 | -34 | B1 | 823 | |||
27 | B1 | 250 | 239 | -6 | B1 | 245 | |||
28 | B1 | 108 | 104 | -22 | B1 | 126 | |||
29 | B2 | 3153 | 3016 | 63 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3069 | 2936 | 64 | B2 | 2872 | |||
31 | B2 | 2979 | 2850 | -10 | B2 | 2860 | |||
32 | B2 | 1514 | 1449 | -32 | B2 | 1481 | |||
33 | B2 | 1498 | 1433 | -21 | B2 | 1454 | |||
34 | B2 | 1412 | 1351 | -30 | B2 | 1381 | |||
35 | B2 | 1373 | 1313 | -41 | B2 | 1354 | |||
36 | B2 | 1188 | 1137 | 7 | B2 | 1130 | |||
37 | B2 | 1102 | 1054 | 7 | B2 | 1047 | |||
38 | B2 | 953 | 912 | -11 | B2 | 923 | |||
39 | B2 | 429 | 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.