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 | -1197.033608 |
Energy at 298.15K | -1197.037071 |
HF Energy | -1196.651891 |
Nuclear repulsion energy | 376.353915 |
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 | 3145 | 3145 | 0.00 | |||
2 | Ag | 1420 | 1420 | 0.00 | |||
3 | Ag | 1322 | 1322 | 0.00 | |||
4 | Ag | 1156 | 1156 | 0.00 | |||
5 | Ag | 1099 | 1099 | 0.00 | |||
6 | Ag | 824 | 824 | 0.00 | |||
7 | Ag | 524 | 524 | 0.00 | |||
8 | Ag | 374 | 374 | 0.00 | |||
9 | Ag | 271 | 271 | 0.00 | |||
10 | Au | 3157 | 3157 | 10.74 | |||
11 | Au | 1344 | 1344 | 19.48 | |||
12 | Au | 1241 | 1241 | 39.14 | |||
13 | Au | 1165 | 1165 | 225.42 | |||
14 | Au | 773 | 773 | 222.65 | |||
15 | Au | 401 | 401 | 2.11 | |||
16 | Au | 368 | 368 | 25.29 | |||
17 | Au | 172 | 172 | 1.12 | |||
18 | Au | 75 | 75 | 0.71 |
A | B | C |
---|---|---|
0.13519 | 0.04919 | 0.03726 |
Point Group is Ci
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.762 |
C2 | 0.000 | 0.000 | 0.762 |
H3 | 1.015 | 0.000 | -1.156 |
H4 | -1.015 | 0.000 | 1.156 |
F5 | -0.679 | -1.073 | -1.207 |
F6 | 0.679 | 1.073 | 1.207 |
Cl7 | -0.802 | 1.487 | -1.337 |
Cl8 | 0.802 | -1.487 | 1.337 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5238 | 1.0892 | 2.1701 | 1.3460 | 2.3430 | 1.7844 | 2.6941 | C2 | 1.5238 | 2.1701 | 1.0892 | 2.3430 | 1.3460 | 2.6941 | 1.7844 | H3 | 1.0892 | 2.1701 | 3.0772 | 2.0067 | 2.6169 | 2.3550 | 2.9104 | H4 | 2.1701 | 1.0892 | 3.0772 | 2.6169 | 2.0067 | 2.9104 | 2.3550 | F5 | 1.3460 | 2.3430 | 2.0067 | 2.6169 | 3.5044 | 2.5665 | 2.9723 | F6 | 2.3430 | 1.3460 | 2.6169 | 2.0067 | 3.5044 | 2.9723 | 2.5665 | Cl7 | 1.7844 | 2.6941 | 2.3550 | 2.9104 | 2.5665 | 2.9723 | 4.3085 | Cl8 | 2.6941 | 1.7844 | 2.9104 | 2.3550 | 2.9723 | 2.5665 | 4.3085 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.209 | C1 | C2 | F6 | 109.303 | |
C1 | C2 | Cl8 | 108.794 | C2 | C1 | H3 | 111.209 | |
C2 | C1 | F5 | 109.303 | C2 | C1 | Cl7 | 108.794 | |
H3 | C1 | F5 | 110.544 | H3 | C1 | Cl7 | 107.600 | |
H4 | C2 | F6 | 110.544 | H4 | C2 | Cl8 | 107.600 | |
F5 | C1 | Cl7 | 109.344 | F6 | C2 | Cl8 | 109.344 |