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 | -1195.909876 |
Energy at 298.15K | -1195.913416 |
HF Energy | -1194.748110 |
Nuclear repulsion energy | 377.286429 |
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 | 3168 | 2995 | 0.00 | |||
2 | Ag | 1447 | 1368 | 0.00 | |||
3 | Ag | 1350 | 1277 | 0.00 | |||
4 | Ag | 1184 | 1119 | 0.00 | |||
5 | Ag | 1126 | 1065 | 0.00 | |||
6 | Ag | 859 | 812 | 0.00 | |||
7 | Ag | 531 | 502 | 0.00 | |||
8 | Ag | 384 | 363 | 0.00 | |||
9 | Ag | 275 | 260 | 0.00 | |||
10 | Au | 3180 | 3006 | 9.28 | |||
11 | Au | 1368 | 1293 | 25.51 | |||
12 | Au | 1260 | 1191 | 38.20 | |||
13 | Au | 1194 | 1129 | 218.90 | |||
14 | Au | 809 | 765 | 192.30 | |||
15 | Au | 409 | 387 | 3.15 | |||
16 | Au | 370 | 350 | 25.88 | |||
17 | Au | 174 | 164 | 1.08 | |||
18 | Au | 78 | 74 | 0.72 |
A | B | C |
---|---|---|
0.13592 | 0.04943 | 0.03745 |
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 | 1.017 | 0.000 | -1.154 |
H4 | -1.017 | 0.000 | 1.154 |
F5 | -0.669 | -1.082 | -1.199 |
F6 | 0.669 | 1.082 | 1.199 |
Cl7 | -0.813 | 1.467 | -1.342 |
Cl8 | 0.813 | -1.467 | 1.342 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5242 | 1.0896 | 2.1689 | 1.3453 | 2.3379 | 1.7748 | 2.6910 | C2 | 1.5242 | 2.1689 | 1.0896 | 2.3379 | 1.3453 | 2.6910 | 1.7748 | H3 | 1.0896 | 2.1689 | 3.0757 | 2.0039 | 2.6130 | 2.3532 | 2.9021 | H4 | 2.1689 | 1.0896 | 3.0757 | 2.6130 | 2.0039 | 2.9021 | 2.3532 | F5 | 1.3453 | 2.3379 | 2.0039 | 2.6130 | 3.4968 | 2.5572 | 2.9672 | F6 | 2.3379 | 1.3453 | 2.6130 | 2.0039 | 3.4968 | 2.9672 | 2.5572 | Cl7 | 1.7748 | 2.6910 | 2.3532 | 2.9021 | 2.5572 | 2.9672 | 4.2965 | Cl8 | 2.6910 | 1.7748 | 2.9021 | 2.3532 | 2.9672 | 2.5572 | 4.2965 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.059 | C1 | C2 | F6 | 108.959 | |
C1 | C2 | Cl8 | 109.073 | C2 | C1 | H3 | 111.059 | |
C2 | C1 | F5 | 108.959 | C2 | C1 | Cl7 | 109.073 | |
H3 | C1 | F5 | 110.332 | H3 | C1 | Cl7 | 108.075 | |
H4 | C2 | F6 | 110.332 | H4 | C2 | Cl8 | 108.075 | |
F5 | C1 | Cl7 | 109.313 | F6 | C2 | Cl8 | 109.313 |