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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -2824.211898 |
Energy at 298.15K | -2824.209623 |
HF Energy | -2824.211898 |
Nuclear repulsion energy | 181.310822 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1426 | 1382 | 433.09 | |||
2 | Σ | 488 | 473 | 0.01 | |||
3 | Π | 364 | 352 | 5.84 | |||
3 | Π | 364 | 352 | 5.84 |
B |
---|
0.06537 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.588 |
S2 | 0.000 | 0.000 | -2.186 |
Se3 | 0.000 | 0.000 | 1.132 |
C1 | S2 | Se3 | |
---|---|---|---|
C1 | 1.5979 | 1.7201 | S2 | 1.5979 | 3.3180 | Se3 | 1.7201 | 3.3180 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | Se3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.775 | |||
2 | S | 0.351 | |||
3 | Se | 0.424 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.671 | 0.671 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.499 | 0.000 | 0.000 |
y | 0.000 | 2.499 | 0.000 |
z | 0.000 | 0.000 | 14.078 |
<r2> | 144.749 |
---|---|
(<r2>)1/2 | 12.031 |