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 | 2701 | 2589 | 19 | A1 | 2570 | 1 | ||
2 | A1 | 2674 | 2563 | -7 | A1 | 2570 | 2 | ||
3 | A1 | 2586 | 2479 | 4 | A1 | 2475 | 3 | ||
4 | A1 | 2245 | 2152 | 57 | A1 | 2095 | 4 | ||
5 | A1 | 1589 | 1523 | 79 | A1 | 1444 | 5 | ||
6 | A1 | 1170 | 1121 | -134 | A1 | 1255 | 6 | ||
7 | A1 | 997 | 955 | -190 | A1 | 1145 | 7 | ||
8 | A1 | 864 | 828 | -137 | A1 | 965 | 10 | ||
9 | A1 | 812 | 778 | -130 | A1 | 908 | 8 | ||
10 | A1 | 677 | 649 | -178 | A1 | 827 | 11 | ||
11 | A1 | 597 | 572 | -213 | A1 | 785 | 9 | ||
12 | A1 | 221 | 211 | -348 | A1 | 559 | 12 | ||
13 | A2 | 2286 | 2191 | 41 | A2 | 2150 | 13 | ||
14 | A2 | 1485 | 1423 | 115 | A2 | 1308 | 14 | ||
15 | A2 | 1087 | 1042 | -75 | A2 | 1117 | 15 | ||
16 | A2 | 1025 | 982 | -41 | A2 | 1023 | 16 | ||
17 | A2 | 920 | 882 | 14 | A2 | 868 | 17 | ||
18 | A2 | 705 | 675 | -62 | A2 | 737 | 18 | ||
19 | A2 | 401 | 384 | -278 | A2 | 662 | 19 | ||
20 | B1 | 2692 | 2581 | 11 | B1 | 2570 | 20 | ||
21 | B1 | 2249 | 2156 | 6 | B1 | 2150 | 21 | ||
22 | B1 | 1534 | 1470 | 146 | B1 | 1324 | 22 | ||
23 | B1 | 1099 | 1054 | -142 | B1 | 1196 | 23 | ||
24 | B1 | 1020 | 977 | 11 | B1 | 966 | 24 | ||
25 | B1 | 917 | 879 | 33 | B1 | 846 | 25 | ||
26 | B1 | 745 | 715 | ||||||
27 | B1 | 599 | 574 | ||||||
28 | B2 | 2675 | 2565 | -5 | B2 | 2570 | 28 | ||
29 | B2 | 2583 | 2476 | 1 | B2 | 2475 | 29 | ||
30 | B2 | 2271 | 2177 | 27 | B2 | 2150 | 30 | ||
31 | B2 | 1348 | 1292 | -96 | B2 | 1388 | 31 | ||
32 | B2 | 1153 | 1105 | -35 | B2 | 1140 | 33 | ||
33 | B2 | 924 | 886 | -178 | B2 | 1064 | 32 | ||
34 | B2 | 877 | 840 | -58 | B2 | 898 | 34 | ||
35 | B2 | 551 | 528 | 56 | B2 | 472 | 35 | ||
36 | B2 | 343 | 329 | 93 | 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.