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 | CS cis | 1A' |
hartrees | |
---|---|
Energy at 0K | -664.257139 |
Energy at 298.15K | -664.258546 |
HF Energy | -663.533066 |
Nuclear repulsion energy | 152.072099 |
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' | 1703 | 1703 | ||||
2 | A' | 875 | 875 | ||||
3 | A' | 622 | 622 | ||||
4 | A' | 391 | 391 | ||||
5 | A' | 249 | 249 | ||||
6 | A" | 375 | 375 |
A | B | C |
---|---|---|
0.60617 | 0.14747 | 0.11861 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -1.246 | -0.268 | 0.000 |
O2 | 0.000 | 0.939 | 0.000 |
N3 | 1.354 | 0.422 | 0.000 |
O4 | 1.464 | -0.740 | 0.000 |
Cl1 | O2 | N3 | O4 | |
---|---|---|---|---|
Cl1 | 1.7349 | 2.6905 | 2.7509 | O2 | 1.7349 | 1.4495 | 2.2277 | N3 | 2.6905 | 1.4495 | 1.1676 | O4 | 2.7509 | 2.2277 | 1.1676 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | N3 | 115.032 | O2 | N3 | O4 | 116.270 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | 0.186 | |||
2 | O | -0.403 | |||
3 | N | 0.405 | |||
4 | O | -0.189 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 88.137 |
---|---|
(<r2>)1/2 | 9.388 |