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 | 3275 | 3067 | 7 | Ag | 3060 | Ag | ||
2 | Ag | 3245 | 3039 | 8 | Ag | 3031 | Ag | ||
3 | Ag | 1647 | 1543 | -34 | Ag | 1577 | Ag | ||
4 | Ag | 1520 | 1423 | -37 | Ag | 1460 | Ag | ||
5 | Ag | 1471 | 1377 | 1 | Ag | 1376 | Ag | ||
6 | Ag | 1206 | 1130 | -15 | Ag | 1145 | Ag | ||
7 | Ag | 1069 | 1001 | -24 | Ag | 1025 | Ag | ||
8 | Ag | 781 | 732 | -26 | Ag | 758 | Ag | ||
9 | Ag | 522 | 489 | -23 | Ag | 512 | Ag | ||
10 | Au | 880 | 824 | -146 | Au | 970 | Au | ||
11 | Au | 818 | 766 | -75 | Au | 841 | Au | ||
12 | Au | 461 | 432 | -149 | Au | 581 | Au | ||
13 | Au | 180 | 169 | -26 | Au | 195 | Au | ||
14 | B1g | 889 | 832 | -111 | B1g | 943 | B2g | ||
15 | B1g | 712 | 667 | -50 | B1g | 717 | B2g | ||
16 | B1g | 365 | 341 | -45 | B1g | 386 | B2g | ||
17 | B1u | 3262 | 3054 | -11 | B1u | 3065 | B2u | ||
18 | B1u | 3241 | 3035 | -23 | B1u | 3058 | B2u | ||
19 | B1u | 1664 | 1558 | -37 | B1u | 1595 | B2u | ||
20 | B1u | 1441 | 1350 | -39 | B1u | 1389 | B2u | ||
21 | B1u | 1308 | 1225 | -40 | B1u | 1265 | B2u | ||
22 | B1u | 1165 | 1091 | -34 | B1u | 1125 | B2u | ||
23 | B1u | 814 | 762 | 9 | B1u | 753 | B2u | ||
24 | B1u | 361 | 338 | -21 | B1u | 359 | B2u | ||
25 | B2g | 911 | 853 | -127 | B2g | 980 | B3g | ||
26 | B2g | 827 | 775 | -101 | B2g | 876 | B3g | ||
27 | B2g | 433 | 406 | -364 | B2g | 770 | B3g | ||
28 | B2g | 237i | 222i | -683 | B2g | 461 | B3g | ||
29 | B2u | 3274 | 3066 | -24 | B2u | 3090 | B3u | ||
30 | B2u | 3243 | 3037 | 10 | B2u | 3027 | B3u | ||
31 | B2u | 1587 | 1486 | -20 | B2u | 1506 | B3u | ||
32 | B2u | 1495 | 1401 | 40 | B2u | 1361 | B3u | ||
33 | B2u | 1275 | 1194 | -15 | B2u | 1209 | B3u | ||
34 | B2u | 1205 | 1129 | -9 | B2u | 1138 | B3u | ||
35 | B2u | 1058 | 990 | -18 | B2u | 1008 | B3u | ||
36 | B2u | 630 | 590 | -28 | B2u | 618 | B3u | ||
37 | B3g | 3261 | 3054 | -38 | B3g | 3092 | B1g | ||
38 | B3g | 3240 | 3034 | -26 | B3g | 3060 | B1g | ||
39 | B3g | 1711 | 1603 | -21 | B3g | 1624 | B1g | ||
40 | B3g | 1516 | 1420 | -18 | B3g | 1438 | B1g | ||
41 | B3g | 1283 | 1202 | -37 | B3g | 1239 | B1g | ||
42 | B3g | 1191 | 1115 | -43 | B3g | 1158 | B1g | ||
43 | B3g | 943 | 883 | -52 | B3g | 935 | B1g | ||
44 | B3g | 514 | 481 | -25 | B3g | 506 | B1g | ||
45 | B3u | 890 | 834 | -124 | B3u | 958 | B1u | ||
46 | B3u | 764 | 716 | -66 | B3u | 782 | B1u | ||
47 | B3u | 442 | 414 | -62 | B3u | 476 | B1u | ||
48 | B3u | 166 | 155 | -21 | 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.