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 | -1197.125270 |
Energy at 298.15K | |
HF Energy | -1196.758534 |
Nuclear repulsion energy | 375.024652 |
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 | 3159 | 3159 | 0.00 | |||
2 | Ag | 1423 | 1423 | 0.00 | |||
3 | Ag | 1342 | 1342 | 0.00 | |||
4 | Ag | 1134 | 1134 | 0.00 | |||
5 | Ag | 1088 | 1088 | 0.00 | |||
6 | Ag | 833 | 833 | 0.00 | |||
7 | Ag | 521 | 521 | 0.00 | |||
8 | Ag | 376 | 376 | 0.00 | |||
9 | Ag | 273 | 273 | 0.00 | |||
10 | Au | 3170 | 3170 | 13.01 | |||
11 | Au | 1347 | 1347 | 25.24 | |||
12 | Au | 1261 | 1261 | 43.29 | |||
13 | Au | 1125 | 1125 | 266.96 | |||
14 | Au | 775 | 775 | 236.58 | |||
15 | Au | 405 | 405 | 2.70 | |||
16 | Au | 374 | 374 | 30.23 | |||
17 | Au | 175 | 175 | 1.51 | |||
18 | Au | 74 | 74 | 0.74 |
A | B | C |
---|---|---|
0.13420 | 0.04882 | 0.03697 |
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 | 1.013 | 0.000 | -1.157 |
H4 | -1.013 | 0.000 | 1.157 |
F5 | -0.668 | -1.098 | -1.205 |
F6 | 0.668 | 1.098 | 1.205 |
Cl7 | -0.824 | 1.465 | -1.359 |
Cl8 | 0.824 | -1.465 | 1.359 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5243 | 1.0872 | 2.1699 | 1.3596 | 2.3501 | 1.7836 | 2.7063 | C2 | 1.5243 | 2.1699 | 1.0872 | 2.3501 | 1.3596 | 2.7063 | 1.7836 | H3 | 1.0872 | 2.1699 | 3.0753 | 2.0086 | 2.6275 | 2.3585 | 2.9172 | H4 | 2.1699 | 1.0872 | 3.0753 | 2.6275 | 2.0086 | 2.9172 | 2.3585 | F5 | 1.3596 | 2.3501 | 2.0086 | 2.6275 | 3.5241 | 2.5724 | 2.9894 | F6 | 2.3501 | 1.3596 | 2.6275 | 2.0086 | 3.5241 | 2.9894 | 2.5724 | Cl7 | 1.7836 | 2.7063 | 2.3585 | 2.9172 | 2.5724 | 2.9894 | 4.3229 | Cl8 | 2.7063 | 1.7836 | 2.9172 | 2.3585 | 2.9894 | 2.5724 | 4.3229 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.279 | C1 | C2 | F6 | 109.016 | |
C1 | C2 | Cl8 | 109.548 | C2 | C1 | H3 | 111.279 | |
C2 | C1 | F5 | 109.016 | C2 | C1 | Cl7 | 109.548 | |
H3 | C1 | F5 | 109.851 | H3 | C1 | Cl7 | 108.013 | |
H4 | C2 | F6 | 109.851 | H4 | C2 | Cl8 | 108.013 | |
F5 | C1 | Cl7 | 109.102 | F6 | C2 | Cl8 | 109.102 |