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 | CI | 1AG |
hartrees | |
---|---|
Energy at 0K | -1189.391673 |
Energy at 298.15K | -1189.394758 |
HF Energy | -1188.834835 |
Nuclear repulsion energy | 361.438018 |
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 | 3166 | 3071 | ||||
2 | Ag | 1426 | 1383 | ||||
3 | Ag | 1299 | 1260 | ||||
4 | Ag | 1126 | 1092 | ||||
5 | Ag | 1049 | 1018 | ||||
6 | Ag | 729 | 707 | ||||
7 | Ag | 477 | 462 | ||||
8 | Ag | 320 | 310 | ||||
9 | Ag | 246 | 238 | ||||
10 | Au | 3180 | 3084 | ||||
11 | Au | 1335 | 1294 | ||||
12 | Au | 1238 | 1201 | ||||
13 | Au | 1139 | 1104 | ||||
14 | Au | 667 | 647 | ||||
15 | Au | 343 | 332 | ||||
16 | Au | 325 | 315 | ||||
17 | Au | 153 | 148 | ||||
18 | Au | 65 | 63 |
A | B | C |
---|---|---|
0.12640 | 0.04508 | 0.03430 |
Point Group is Ci
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.761 |
C2 | 0.000 | 0.000 | 0.761 |
H3 | 1.006 | 0.000 | -1.180 |
H4 | -1.006 | 0.000 | 1.180 |
F5 | -0.782 | -1.051 | -1.236 |
F6 | 0.782 | 1.051 | 1.236 |
Cl7 | -0.787 | 1.659 | -1.319 |
Cl8 | 0.787 | -1.659 | 1.319 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5221 | 1.0894 | 2.1858 | 1.3936 | 2.3882 | 1.9190 | 2.7743 | C2 | 1.5221 | 2.1858 | 1.0894 | 2.3882 | 1.3936 | 2.7743 | 1.9190 | H3 | 1.0894 | 2.1858 | 3.1003 | 2.0747 | 2.6437 | 2.4466 | 3.0069 | H4 | 2.1858 | 1.0894 | 3.1003 | 2.6437 | 2.0747 | 3.0069 | 2.4466 | F5 | 1.3936 | 2.3882 | 2.0747 | 2.6437 | 3.6021 | 2.7118 | 3.0585 | F6 | 2.3882 | 1.3936 | 2.6437 | 2.0747 | 3.6021 | 3.0585 | 2.7118 | Cl7 | 1.9190 | 2.7743 | 2.4466 | 3.0069 | 2.7118 | 3.0585 | 4.5213 | Cl8 | 2.7743 | 1.9190 | 3.0069 | 2.4466 | 3.0585 | 2.7118 | 4.5213 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 112.596 | C1 | C2 | F6 | 109.911 | |
C1 | C2 | Cl8 | 106.889 | C2 | C1 | H3 | 112.596 | |
C2 | C1 | F5 | 109.911 | C2 | C1 | Cl7 | 106.889 | |
H3 | C1 | F5 | 112.775 | H3 | C1 | Cl7 | 105.484 | |
H4 | C2 | F6 | 112.775 | H4 | C2 | Cl8 | 105.484 | |
F5 | C1 | Cl7 | 108.862 | F6 | C2 | Cl8 | 108.862 |