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 | 3176 | 3147 | 50 | A1 | 3097 | |||
2 | A1 | 3107 | 3079 | 64 | A1 | 3015 | |||
3 | A1 | 3093 | 3065 | 35 | A1 | 3030 | |||
4 | A1 | 3085 | 3057 | 42 | A1 | 3015 | |||
5 | A1 | 1626 | 1611 | -11 | A1 | 1622 | |||
6 | A1 | 1581 | 1567 | -3 | A1 | 1570 | |||
7 | A1 | 1438 | 1424 | 32 | A1 | 1392 | |||
8 | A1 | 1346 | 1334 | 20 | A1 | 1314 | |||
9 | A1 | 1288 | 1276 | 94 | A1 | 1182 | |||
10 | A1 | 1102 | 1092 | 9 | A1 | 1083 | |||
11 | A1 | 883 | 875 | -261 | A1 | 1136 | |||
12 | A1 | 398 | 394 | 1 | A1 | 393 | |||
13 | A1 | 166 | 164 | -3 | A1 | 167 | |||
14 | A2 | 1009 | 1000 | 22 | A2 | 978 | |||
15 | A2 | 950 | 942 | 22 | A2 | 920 | |||
16 | A2 | 899 | 891 | 8 | A2 | 883 | |||
17 | A2 | 715 | 708 | -1 | A2 | 709 | |||
18 | A2 | 318 | 315 | -16 | A2 | 331 | |||
19 | A2 | 156 | 155 | -109 | A2 | 264 | |||
20 | B1 | 1000 | 991 | 1 | B1 | 990 | |||
21 | B1 | 904 | 896 | -14 | B1 | 910 | |||
22 | B1 | 820 | 813 | -5 | B1 | 818 | |||
23 | B1 | 587 | 581 | -8 | B1 | 589 | |||
24 | B1 | 103 | 102 | -256 | B1 | 358 | |||
25 | B2 | 3176 | 3147 | 47 | B2 | 3100 | |||
26 | B2 | 3093 | 3064 | -16 | B2 | 3080 | |||
27 | B2 | 3085 | 3057 | 7 | B2 | 3050 | |||
28 | B2 | 3072 | 3044 | -6 | B2 | 3050 | |||
29 | B2 | 1630 | 1615 | 3 | B2 | 1612 | |||
30 | B2 | 1483 | 1469 | 17 | B2 | 1452 | |||
31 | B2 | 1390 | 1378 | 23 | B2 | 1355 | |||
32 | B2 | 1307 | 1295 | 15 | B2 | 1280 | |||
33 | B2 | 1205 | 1194 | 46 | B2 | 1148 | |||
34 | B2 | 964 | 956 | 6 | B2 | 950 | |||
35 | B2 | 692 | 686 | 207 | B2 | 479 | |||
36 | B2 | 351 | 348 | 105 | B2 | 243 |
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.