Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -429.528950 |
Energy at 298.15K | |
HF Energy | -428.401554 |
Nuclear repulsion energy | 340.733022 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3271 | 3082 | 0.00 | 245.72 | 0.16 | 0.27 |
2 | Ag | 1696 | 1598 | 0.00 | 7.02 | 0.68 | 0.81 |
3 | Ag | 1317 | 1241 | 0.00 | 13.77 | 0.17 | 0.29 |
4 | Ag | 1191 | 1122 | 0.00 | 8.80 | 0.67 | 0.80 |
5 | Ag | 879 | 829 | 0.00 | 29.92 | 0.10 | 0.18 |
6 | Ag | 456 | 430 | 0.00 | 4.43 | 0.46 | 0.63 |
7 | Au | 895 | 843 | 0.00 | 0.00 | 0.50 | 0.67 |
8 | Au | 422 | 398 | 0.00 | 0.00 | 0.50 | 0.67 |
9 | B1g | 806 | 759 | 0.00 | 5.23 | 0.75 | 0.86 |
10 | B1u | 3258 | 3070 | 2.92 | 0.00 | 0.00 | 0.00 |
11 | B1u | 1580 | 1489 | 247.52 | 0.00 | 0.00 | 0.00 |
12 | B1u | 1264 | 1191 | 143.50 | 0.00 | 0.00 | 0.00 |
13 | B1u | 1044 | 984 | 3.93 | 0.00 | 0.00 | 0.00 |
14 | B1u | 756 | 712 | 48.28 | 0.00 | 0.00 | 0.00 |
15 | B2g | 859 | 809 | 0.00 | 2.51 | 0.75 | 0.86 |
16 | B2g | 543 | 512 | 0.00 | 1.83 | 0.75 | 0.86 |
17 | B2g | 369 | 348 | 0.00 | 2.83 | 0.75 | 0.86 |
18 | B2u | 3271 | 3082 | 0.11 | 0.00 | 0.00 | 0.00 |
19 | B2u | 1485 | 1400 | 0.67 | 0.00 | 0.00 | 0.00 |
20 | B2u | 1451 | 1367 | 0.24 | 0.00 | 0.00 | 0.00 |
21 | B2u | 1132 | 1066 | 12.91 | 0.00 | 0.00 | 0.00 |
22 | B2u | 348 | 328 | 4.84 | 0.00 | 0.00 | 0.00 |
23 | B3g | 3260 | 3072 | 0.00 | 113.32 | 0.75 | 0.86 |
24 | B3g | 1687 | 1590 | 0.00 | 5.37 | 0.75 | 0.86 |
25 | B3g | 1322 | 1245 | 0.00 | 2.11 | 0.75 | 0.86 |
26 | B3g | 650 | 612 | 0.00 | 7.15 | 0.75 | 0.86 |
27 | B3g | 444 | 418 | 0.00 | 0.12 | 0.75 | 0.86 |
28 | B3u | 823 | 775 | 95.80 | 0.00 | 0.00 | 0.00 |
29 | B3u | 508 | 479 | 8.77 | 0.00 | 0.00 | 0.00 |
30 | B3u | 161 | 152 | 1.60 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.18838 | 0.04729 | 0.03780 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.368 |
C2 | 0.000 | 0.000 | -1.368 |
C3 | 0.000 | 1.216 | 0.697 |
C4 | 0.000 | -1.216 | 0.697 |
C5 | 0.000 | -1.216 | -0.697 |
C6 | 0.000 | 1.216 | -0.697 |
F7 | 0.000 | 0.000 | 2.723 |
F8 | 0.000 | 0.000 | -2.723 |
H9 | 0.000 | 2.142 | 1.263 |
H10 | 0.000 | -2.142 | 1.263 |
H11 | 0.000 | -2.142 | -1.263 |
H12 | 0.000 | 2.142 | -1.263 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7354 | 1.3888 | 1.3888 | 2.3962 | 2.3962 | 1.3557 | 4.0911 | 2.1445 | 2.1445 | 3.3924 | 3.3924 | C2 | 2.7354 | 2.3962 | 2.3962 | 1.3888 | 1.3888 | 4.0911 | 1.3557 | 3.3924 | 3.3924 | 2.1445 | 2.1445 | C3 | 1.3888 | 2.3962 | 2.4322 | 2.8034 | 1.3940 | 2.3633 | 3.6301 | 1.0851 | 3.4054 | 3.8882 | 2.1676 | C4 | 1.3888 | 2.3962 | 2.4322 | 1.3940 | 2.8034 | 2.3633 | 3.6301 | 3.4054 | 1.0851 | 2.1676 | 3.8882 | C5 | 2.3962 | 1.3888 | 2.8034 | 1.3940 | 2.4322 | 3.6301 | 2.3633 | 3.8882 | 2.1676 | 1.0851 | 3.4054 | C6 | 2.3962 | 1.3888 | 1.3940 | 2.8034 | 2.4322 | 3.6301 | 2.3633 | 2.1676 | 3.8882 | 3.4054 | 1.0851 | F7 | 1.3557 | 4.0911 | 2.3633 | 2.3633 | 3.6301 | 3.6301 | 5.4467 | 2.5924 | 2.5924 | 4.5253 | 4.5253 | F8 | 4.0911 | 1.3557 | 3.6301 | 3.6301 | 2.3633 | 2.3633 | 5.4467 | 4.5253 | 4.5253 | 2.5924 | 2.5924 | H9 | 2.1445 | 3.3924 | 1.0851 | 3.4054 | 3.8882 | 2.1676 | 2.5924 | 4.5253 | 4.2839 | 4.9731 | 2.5259 | H10 | 2.1445 | 3.3924 | 3.4054 | 1.0851 | 2.1676 | 3.8882 | 2.5924 | 4.5253 | 4.2839 | 2.5259 | 4.9731 | H11 | 3.3924 | 2.1445 | 3.8882 | 2.1676 | 1.0851 | 3.4054 | 4.5253 | 2.5924 | 4.9731 | 2.5259 | 4.2839 | H12 | 3.3924 | 2.1445 | 2.1676 | 3.8882 | 3.4054 | 1.0851 | 4.5253 | 2.5924 | 2.5259 | 4.9731 | 4.2839 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 118.878 | C1 | C3 | H9 | 119.683 | |
C1 | C4 | C5 | 118.878 | C1 | C4 | H10 | 119.683 | |
C2 | C5 | C4 | 118.878 | C2 | C5 | H11 | 119.683 | |
C2 | C6 | C3 | 118.878 | C2 | C6 | H12 | 119.683 | |
C3 | C1 | C4 | 122.244 | C3 | C1 | F7 | 118.878 | |
C3 | C6 | H12 | 121.439 | C4 | C1 | F7 | 118.878 | |
C4 | C5 | H11 | 121.439 | C5 | C2 | C6 | 122.244 | |
C5 | C2 | F8 | 118.878 | C5 | C4 | H10 | 121.439 | |
C6 | C2 | F8 | 118.878 | C6 | C3 | H9 | 121.439 |