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 | 4Σ |
2 | 1 | yes | C*V | 2Π |
hartrees | |
---|---|
Energy at 0K | -69.290752 |
Energy at 298.15K | -69.289747 |
HF Energy | -69.290752 |
Nuclear repulsion energy | 8.921872 |
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 | 829 | 822 | 9.98 |
B |
---|
1.11469 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Be1 | 0.000 | 0.000 | -1.057 |
N2 | 0.000 | 0.000 | 0.604 |
Be1 | N2 | |
---|---|---|
Be1 | 1.6607 | N2 | 1.6607 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Be | 0.261 | |||
2 | N | -0.261 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -1.243 | 1.243 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 3.860 | 0.000 | 0.000 |
y | 0.000 | 3.860 | 0.000 |
z | 0.000 | 0.000 | 4.458 |
<r2> | 14.527 |
---|---|
(<r2>)1/2 | 3.811 |
hartrees | |
---|---|
Energy at 0K | -69.289170 |
Energy at 298.15K | -69.288221 |
HF Energy | -69.289170 |
Nuclear repulsion energy | 9.725846 |
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 | 1096 | 1088 | 2.66 |
B |
---|
1.32463 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Be1 | 0.000 | 0.000 | -0.969 |
N2 | 0.000 | 0.000 | 0.554 |
Be1 | N2 | |
---|---|---|
Be1 | 1.5235 | N2 | 1.5235 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Be | 0.312 | |||
2 | N | -0.312 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -3.457 | 3.457 | |
CHELPG | ||||
AIM | ||||
ESP |
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