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 | 2689 | 2590 | 20 | A1 | 2570 | 1 | ||
2 | A1 | 2660 | 2562 | -8 | A1 | 2570 | 2 | ||
3 | A1 | 2570 | 2475 | 0 | A1 | 2475 | 3 | ||
4 | A1 | 2212 | 2130 | 35 | A1 | 2095 | 4 | ||
5 | A1 | 1569 | 1511 | 67 | A1 | 1444 | 5 | ||
6 | A1 | 1163 | 1120 | -135 | A1 | 1255 | 6 | ||
7 | A1 | 980 | 944 | -201 | A1 | 1145 | 7 | ||
8 | A1 | 853 | 821 | -144 | A1 | 965 | 10 | ||
9 | A1 | 804 | 774 | -134 | A1 | 908 | 8 | ||
10 | A1 | 669 | 644 | -183 | A1 | 827 | 11 | ||
11 | A1 | 582 | 560 | -225 | A1 | 785 | 9 | ||
12 | A1 | 206 | 199 | -360 | A1 | 559 | 12 | ||
13 | A2 | 2252 | 2169 | 19 | A2 | 2150 | 13 | ||
14 | A2 | 1471 | 1417 | 109 | A2 | 1308 | 14 | ||
15 | A2 | 1066 | 1026 | -91 | A2 | 1117 | 15 | ||
16 | A2 | 1022 | 984 | -39 | A2 | 1023 | 16 | ||
17 | A2 | 915 | 881 | 13 | A2 | 868 | 17 | ||
18 | A2 | 696 | 670 | -67 | A2 | 737 | 18 | ||
19 | A2 | 415 | 399 | -263 | A2 | 662 | 19 | ||
20 | B1 | 2681 | 2583 | 13 | B1 | 2570 | 20 | ||
21 | B1 | 2222 | 2140 | -10 | B1 | 2150 | 21 | ||
22 | B1 | 1523 | 1467 | 143 | B1 | 1324 | 22 | ||
23 | B1 | 1080 | 1040 | -156 | B1 | 1196 | 23 | ||
24 | B1 | 994 | 957 | -9 | B1 | 966 | 24 | ||
25 | B1 | 911 | 877 | 31 | B1 | 846 | 25 | ||
26 | B1 | 744 | 716 | ||||||
27 | B1 | 583 | 561 | ||||||
28 | B2 | 2661 | 2563 | -7 | B2 | 2570 | 28 | ||
29 | B2 | 2567 | 2472 | -3 | B2 | 2475 | 29 | ||
30 | B2 | 2234 | 2152 | 2 | B2 | 2150 | 30 | ||
31 | B2 | 1326 | 1277 | -111 | B2 | 1388 | 31 | ||
32 | B2 | 1148 | 1106 | -34 | B2 | 1140 | 33 | ||
33 | B2 | 925 | 890 | -174 | B2 | 1064 | 32 | ||
34 | B2 | 878 | 845 | -53 | B2 | 898 | 34 | ||
35 | B2 | 535 | 515 | 43 | B2 | 472 | 35 | ||
36 | B2 | 353 | 340 | 104 | B2 | 236 | 36 |
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.