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 | Ag | 3196 | 3052 | -8 | Ag | 3060 | Ag | ||
2 | Ag | 3166 | 3023 | -8 | Ag | 3031 | Ag | ||
3 | Ag | 1628 | 1555 | -22 | Ag | 1577 | Ag | ||
4 | Ag | 1503 | 1435 | -25 | Ag | 1460 | Ag | ||
5 | Ag | 1435 | 1370 | -6 | Ag | 1376 | Ag | ||
6 | Ag | 1201 | 1147 | 2 | Ag | 1145 | Ag | ||
7 | Ag | 1055 | 1007 | -18 | Ag | 1025 | Ag | ||
8 | Ag | 773 | 738 | -20 | Ag | 758 | Ag | ||
9 | Ag | 516 | 493 | -19 | Ag | 512 | Ag | ||
10 | Au | 853 | 814 | -156 | Au | 970 | Au | ||
11 | Au | 800 | 764 | -77 | Au | 841 | Au | ||
12 | Au | 492 | 470 | -111 | Au | 581 | Au | ||
13 | Au | 179 | 171 | -24 | Au | 195 | Au | ||
14 | B1g | 867 | 828 | -115 | B1g | 943 | B2g | ||
15 | B1g | 702 | 670 | -47 | B1g | 717 | B2g | ||
16 | B1g | 367 | 350 | -36 | B1g | 386 | B2g | ||
17 | B1u | 3182 | 3038 | -27 | B1u | 3065 | B2u | ||
18 | B1u | 3161 | 3019 | -39 | B1u | 3058 | B2u | ||
19 | B1u | 1647 | 1572 | -23 | B1u | 1595 | B2u | ||
20 | B1u | 1423 | 1359 | -30 | B1u | 1389 | B2u | ||
21 | B1u | 1297 | 1238 | -27 | B1u | 1265 | B2u | ||
22 | B1u | 1154 | 1102 | -23 | B1u | 1125 | B2u | ||
23 | B1u | 804 | 767 | 14 | B1u | 753 | B2u | ||
24 | B1u | 357 | 341 | -18 | B1u | 359 | B2u | ||
25 | B2g | 883 | 843 | -137 | B2g | 980 | B3g | ||
26 | B2g | 810 | 774 | -102 | B2g | 876 | B3g | ||
27 | B2g | 437 | 418 | -352 | B2g | 770 | B3g | ||
28 | B2g | 260 | 248 | -213 | B2g | 461 | B3g | ||
29 | B2u | 3195 | 3051 | -39 | B2u | 3090 | B3u | ||
30 | B2u | 3163 | 3020 | -7 | B2u | 3027 | B3u | ||
31 | B2u | 1564 | 1493 | -13 | B2u | 1506 | B3u | ||
32 | B2u | 1420 | 1356 | -5 | B2u | 1361 | B3u | ||
33 | B2u | 1246 | 1189 | -20 | B2u | 1209 | B3u | ||
34 | B2u | 1191 | 1137 | -1 | B2u | 1138 | B3u | ||
35 | B2u | 1041 | 994 | -14 | B2u | 1008 | B3u | ||
36 | B2u | 625 | 597 | -21 | B2u | 618 | B3u | ||
37 | B3g | 3182 | 3038 | -54 | B3g | 3092 | B1g | ||
38 | B3g | 3160 | 3017 | -43 | B3g | 3060 | B1g | ||
39 | B3g | 1690 | 1614 | -10 | B3g | 1624 | B1g | ||
40 | B3g | 1497 | 1430 | -8 | B3g | 1438 | B1g | ||
41 | B3g | 1269 | 1212 | -27 | B3g | 1239 | B1g | ||
42 | B3g | 1181 | 1128 | -30 | B3g | 1158 | B1g | ||
43 | B3g | 937 | 895 | -40 | B3g | 935 | B1g | ||
44 | B3g | 511 | 488 | -18 | B3g | 506 | B1g | ||
45 | B3u | 870 | 830 | -128 | B3u | 958 | B1u | ||
46 | B3u | 756 | 721 | -61 | B3u | 782 | B1u | ||
47 | B3u | 448 | 428 | -48 | B3u | 476 | B1u | ||
48 | B3u | 164 | 157 | -19 | B3u | 176 | B1u |
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.