Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -574.425274 |
Energy at 298.15K | -574.428990 |
HF Energy | -573.918668 |
Nuclear repulsion energy | 105.189202 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3147 | 3013 | 12.61 | |||
2 | A' | 3037 | 2908 | 34.53 | |||
3 | A' | 1539 | 1474 | 12.82 | |||
4 | A' | 1493 | 1430 | 2.54 | |||
5 | A' | 1224 | 1172 | 10.29 | |||
6 | A' | 1062 | 1016 | 47.08 | |||
7 | A' | 659 | 631 | 2.65 | |||
8 | A' | 375 | 359 | 2.74 | |||
9 | A" | 3116 | 2983 | 39.72 | |||
10 | A" | 1500 | 1436 | 7.87 | |||
11 | A" | 1199 | 1148 | 1.09 | |||
12 | A" | 273 | 261 | 3.80 |
A | B | C |
---|---|---|
1.39029 | 0.20571 | 0.18561 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.817 | 0.000 |
Cl2 | -0.809 | -0.706 | 0.000 |
C3 | 1.410 | 0.614 | 0.000 |
H4 | 1.823 | 1.627 | 0.000 |
H5 | 1.736 | 0.076 | 0.898 |
H6 | 1.736 | 0.076 | -0.898 |
O1 | Cl2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
O1 | 1.7243 | 1.4247 | 1.9944 | 2.0899 | 2.0899 | Cl2 | 1.7243 | 2.5819 | 3.5166 | 2.8096 | 2.8096 | C3 | 1.4247 | 2.5819 | 1.0937 | 1.0959 | 1.0959 | H4 | 1.9944 | 3.5166 | 1.0937 | 1.7938 | 1.7938 | H5 | 2.0899 | 2.8096 | 1.0959 | 1.7938 | 1.7957 | H6 | 2.0899 | 2.8096 | 1.0959 | 1.7938 | 1.7957 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H4 | 103.958 | O1 | C3 | H5 | 111.344 | |
O1 | C3 | H6 | 111.344 | Cl2 | O1 | C3 | 109.786 | |
H4 | C3 | H5 | 110.011 | H4 | C3 | H6 | 110.011 | |
H5 | C3 | H6 | 110.025 |