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 | D*H | 1A1 |
hartrees | |
---|---|
Energy at 0K | -4836.156735 |
Energy at 298.15K | -4836.152643 |
HF Energy | -4836.156735 |
Nuclear repulsion energy | 306.292603 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 371 | 357 | 0.00 | |||
2 | Σu | 1377 | 1325 | 404.36 | |||
3 | Πu | 353 | 339 | 6.98 | |||
3 | Πu | 353 | 339 | 6.98 |
B |
---|
0.03635 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
Se2 | 0.000 | 0.000 | 1.703 |
Se3 | 0.000 | 0.000 | -1.703 |
C1 | Se2 | Se3 | |
---|---|---|---|
C1 | 1.7035 | 1.7035 | Se2 | 1.7035 | 3.4070 | Se3 | 1.7035 | 3.4070 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se2 | C1 | Se3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.618 | |||
2 | Se | 0.309 | |||
3 | Se | 0.309 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.780 | 0.000 | 0.000 |
y | 0.000 | 2.780 | 0.000 |
z | 0.000 | 0.000 | 16.185 |
<r2> | 222.952 |
---|---|
(<r2>)1/2 | 14.932 |