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 | 3Σ |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -327.219147 |
Energy at 298.15K | -327.217414 |
HF Energy | -327.219147 |
Nuclear repulsion energy | 25.910308 |
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 | 992 | 953 | 17.44 |
B |
---|
0.68204 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.515 |
C2 | 0.000 | 0.000 | -1.201 |
Si1 | C2 | |
---|---|---|
Si1 | 1.7156 | C2 | 1.7156 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 0.187 | |||
2 | C | -0.187 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.518 | 1.518 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.265 | 0.000 | 0.000 |
y | 0.000 | 6.492 | 0.000 |
z | 0.000 | 0.000 | 8.249 |
<r2> | 24.312 |
---|---|
(<r2>)1/2 | 4.931 |
hartrees | |
---|---|
Energy at 0K | -327.170747 |
Energy at 298.15K | -327.169031 |
HF Energy | -327.170747 |
Nuclear repulsion energy | 27.081002 |
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 | 1103 | 1060 | 9.49 |
B |
---|
0.74506 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.492 |
C2 | 0.000 | 0.000 | -1.149 |
Si1 | C2 | |
---|---|---|
Si1 | 1.6414 | C2 | 1.6414 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 0.195 | |||
2 | C | -0.195 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 2.134 | 2.134 | |
CHELPG | ||||
AIM | ||||
ESP |
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