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 | 3259 | 3119 | 22 | A1 | 3097 | |||
2 | A1 | 3182 | 3044 | 29 | A1 | 3015 | |||
3 | A1 | 3162 | 3025 | -5 | A1 | 3030 | |||
4 | A1 | 3157 | 3021 | 6 | A1 | 3015 | |||
5 | A1 | 1699 | 1626 | 4 | A1 | 1622 | |||
6 | A1 | 1619 | 1549 | -21 | A1 | 1570 | |||
7 | A1 | 1480 | 1416 | 24 | A1 | 1392 | |||
8 | A1 | 1390 | 1330 | 16 | A1 | 1314 | |||
9 | A1 | 1332 | 1275 | 93 | A1 | 1182 | |||
10 | A1 | 1133 | 1084 | 1 | A1 | 1083 | |||
11 | A1 | 901 | 862 | -274 | A1 | 1136 | |||
12 | A1 | 398 | 381 | -12 | A1 | 393 | |||
13 | A1 | 170 | 163 | -4 | A1 | 167 | |||
14 | A2 | 1003 | 959 | -19 | A2 | 978 | |||
15 | A2 | 922 | 882 | -38 | A2 | 920 | |||
16 | A2 | 910 | 871 | -12 | A2 | 883 | |||
17 | A2 | 692 | 662 | -47 | A2 | 709 | |||
18 | A2 | 318 | 304 | -27 | A2 | 331 | |||
19 | A2 | 113 | 108 | -156 | A2 | 264 | |||
20 | B1 | 1010 | 966 | -24 | B1 | 990 | |||
21 | B1 | 913 | 874 | -36 | B1 | 910 | |||
22 | B1 | 812 | 777 | -41 | B1 | 818 | |||
23 | B1 | 581 | 556 | -33 | B1 | 589 | |||
24 | B1 | 87 | 83 | -275 | B1 | 358 | |||
25 | B2 | 3259 | 3118 | 18 | B2 | 3100 | |||
26 | B2 | 3169 | 3032 | -48 | B2 | 3080 | |||
27 | B2 | 3157 | 3021 | -29 | B2 | 3050 | |||
28 | B2 | 3133 | 2997 | -53 | B2 | 3050 | |||
29 | B2 | 1674 | 1602 | -10 | B2 | 1612 | |||
30 | B2 | 1534 | 1468 | 16 | B2 | 1452 | |||
31 | B2 | 1432 | 1370 | 15 | B2 | 1355 | |||
32 | B2 | 1351 | 1293 | 13 | B2 | 1280 | |||
33 | B2 | 1241 | 1187 | 39 | B2 | 1148 | |||
34 | B2 | 987 | 944 | -6 | B2 | 950 | |||
35 | B2 | 700 | 669 | 190 | B2 | 479 | |||
36 | B2 | 357 | 342 | 99 | 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.