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 | -1191.182509 |
Energy at 298.15K | |
HF Energy | -1190.946741 |
Nuclear repulsion energy | 371.433336 |
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 | 3184 | 3184 | 0.00 | |||
2 | Ag | 1433 | 1433 | 0.00 | |||
3 | Ag | 1356 | 1356 | 0.00 | |||
4 | Ag | 1118 | 1118 | 0.00 | |||
5 | Ag | 1053 | 1053 | 0.00 | |||
6 | Ag | 799 | 799 | 0.00 | |||
7 | Ag | 493 | 493 | 0.00 | |||
8 | Ag | 354 | 354 | 0.00 | |||
9 | Ag | 267 | 267 | 0.00 | |||
10 | Au | 3199 | 3199 | 8.48 | |||
11 | Au | 1353 | 1353 | 23.96 | |||
12 | Au | 1301 | 1301 | 28.31 | |||
13 | Au | 1133 | 1133 | 145.84 | |||
14 | Au | 734 | 734 | 223.12 | |||
15 | Au | 372 | 372 | 5.02 | |||
16 | Au | 348 | 348 | 31.57 | |||
17 | Au | 163 | 163 | 2.68 | |||
18 | Au | 66 | 66 | 1.05 |
A | B | C |
---|---|---|
0.12926 | 0.04859 | 0.03649 |
Point Group is Ci
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.763 |
C2 | 0.000 | 0.000 | 0.763 |
H3 | 1.015 | 0.000 | -1.149 |
H4 | -1.015 | 0.000 | 1.149 |
F5 | -0.718 | -1.109 | -1.206 |
F6 | 0.718 | 1.109 | 1.206 |
Cl7 | -0.797 | 1.511 | -1.339 |
Cl8 | 0.797 | -1.511 | 1.339 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5254 | 1.0858 | 2.1641 | 1.3936 | 2.3709 | 1.8027 | 2.7081 | C2 | 1.5254 | 2.1641 | 1.0858 | 2.3709 | 1.3936 | 2.7081 | 1.8027 | H3 | 1.0858 | 2.1641 | 3.0656 | 2.0584 | 2.6195 | 2.3667 | 2.9185 | H4 | 2.1641 | 1.0858 | 3.0656 | 2.6195 | 2.0584 | 2.9185 | 2.3667 | F5 | 1.3936 | 2.3709 | 2.0584 | 2.6195 | 3.5777 | 2.6242 | 2.9889 | F6 | 2.3709 | 1.3936 | 2.6195 | 2.0584 | 3.5777 | 2.9889 | 2.6242 | Cl7 | 1.8027 | 2.7081 | 2.3667 | 2.9185 | 2.6242 | 2.9889 | 4.3405 | Cl8 | 2.7081 | 1.8027 | 2.9185 | 2.3667 | 2.9889 | 2.6242 | 4.3405 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 110.827 | C1 | C2 | F6 | 108.544 | |
C1 | C2 | Cl8 | 108.635 | C2 | C1 | H3 | 110.827 | |
C2 | C1 | F5 | 108.544 | C2 | C1 | Cl7 | 108.635 | |
H3 | C1 | F5 | 111.641 | H3 | C1 | Cl7 | 107.436 | |
H4 | C2 | F6 | 111.641 | H4 | C2 | Cl8 | 107.436 | |
F5 | C1 | Cl7 | 109.709 | F6 | C2 | Cl8 | 109.709 |