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 | 3165 | 3141 | 44 | A1 | 3097 | |||
2 | A1 | 3090 | 3066 | 51 | A1 | 3015 | |||
3 | A1 | 3081 | 3057 | 27 | A1 | 3030 | |||
4 | A1 | 3075 | 3052 | 37 | A1 | 3015 | |||
5 | A1 | 1630 | 1617 | -5 | A1 | 1622 | |||
6 | A1 | 1575 | 1563 | -7 | A1 | 1570 | |||
7 | A1 | 1407 | 1396 | 4 | A1 | 1392 | |||
8 | A1 | 1312 | 1302 | -12 | A1 | 1314 | |||
9 | A1 | 1261 | 1252 | 70 | A1 | 1182 | |||
10 | A1 | 1079 | 1070 | -13 | A1 | 1083 | |||
11 | A1 | 876 | 869 | -267 | A1 | 1136 | |||
12 | A1 | 384 | 381 | -12 | A1 | 393 | |||
13 | A1 | 157 | 156 | -11 | A1 | 167 | |||
14 | A2 | 1011 | 1003 | 25 | A2 | 978 | |||
15 | A2 | 941 | 934 | 14 | A2 | 920 | |||
16 | A2 | 879 | 872 | -11 | A2 | 883 | |||
17 | A2 | 708 | 703 | -6 | A2 | 709 | |||
18 | A2 | 322 | 320 | -11 | A2 | 331 | |||
19 | A2 | 160 | 159 | -105 | A2 | 264 | |||
20 | B1 | 998 | 990 | 0 | B1 | 990 | |||
21 | B1 | 881 | 874 | -36 | B1 | 910 | |||
22 | B1 | 826 | 820 | 2 | B1 | 818 | |||
23 | B1 | 592 | 587 | -2 | B1 | 589 | |||
24 | B1 | 107 | 106 | -252 | B1 | 358 | |||
25 | B2 | 3165 | 3140 | 40 | B2 | 3100 | |||
26 | B2 | 3080 | 3056 | -24 | B2 | 3080 | |||
27 | B2 | 3074 | 3051 | 1 | B2 | 3050 | |||
28 | B2 | 3059 | 3035 | -15 | B2 | 3050 | |||
29 | B2 | 1632 | 1619 | 7 | B2 | 1612 | |||
30 | B2 | 1463 | 1451 | -1 | B2 | 1452 | |||
31 | B2 | 1361 | 1351 | -4 | B2 | 1355 | |||
32 | B2 | 1277 | 1268 | -12 | B2 | 1280 | |||
33 | B2 | 1189 | 1180 | 32 | B2 | 1148 | |||
34 | B2 | 947 | 940 | -10 | B2 | 950 | |||
35 | B2 | 673 | 667 | 188 | B2 | 479 | |||
36 | B2 | 342 | 340 | 97 | 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.