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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -996.459789 |
Energy at 298.15K | -996.461643 |
HF Energy | -995.902711 |
Nuclear repulsion energy | 175.194312 |
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 | 3282 | 3111 | 0.00 | |||
2 | Ag | 1653 | 1567 | 0.00 | |||
3 | Ag | 1335 | 1266 | 0.00 | |||
4 | Ag | 881 | 835 | 0.00 | |||
5 | Ag | 357 | 338 | 0.00 | |||
6 | Au | 942 | 893 | 63.37 | |||
7 | Au | 212 | 201 | 0.16 | |||
8 | Bg | 728 | 690 | 0.00 | |||
9 | Bu | 3279 | 3108 | 12.85 | |||
10 | Bu | 1260 | 1194 | 20.21 | |||
11 | Bu | 850 | 805 | 112.26 | |||
12 | Bu | 242 | 230 | 3.52 |
A | B | C |
---|---|---|
1.76759 | 0.05098 | 0.04955 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.368 | 0.553 | 0.000 |
C2 | 0.368 | -0.553 | 0.000 |
H3 | -1.447 | 0.554 | 0.000 |
H4 | 1.447 | -0.554 | 0.000 |
Cl5 | 0.368 | 2.123 | 0.000 |
Cl6 | -0.368 | -2.123 | 0.000 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3282 | 1.0791 | 2.1251 | 1.7339 | 2.6766 | C2 | 1.3282 | 2.1251 | 1.0791 | 2.6766 | 1.7339 | H3 | 1.0791 | 2.1251 | 3.0978 | 2.3991 | 2.8863 | H4 | 2.1251 | 1.0791 | 3.0978 | 2.8863 | 2.3991 | Cl5 | 1.7339 | 2.6766 | 2.3991 | 2.8863 | 4.3101 | Cl6 | 2.6766 | 1.7339 | 2.8863 | 2.3991 | 4.3101 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 123.624 | C1 | C2 | Cl6 | 121.315 | |
C2 | C1 | H3 | 123.624 | C2 | C1 | Cl5 | 121.315 | |
H3 | C1 | Cl5 | 115.061 | H4 | C2 | Cl6 | 115.061 |