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 | -169.014655 |
Energy at 298.15K | -169.013947 |
HF Energy | -168.547787 |
Nuclear repulsion energy | 76.887097 |
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 | 3576 | 3310 | 68.58 | |||
2 | Σ | 2511 | 2324 | 30.23 | |||
3 | Σ | 2271 | 2103 | 3.13 | |||
4 | Σ | 917 | 849 | 0.04 | |||
5 | Π | 692 | 640 | 51.57 | |||
5 | Π | 692 | 640 | 51.57 | |||
6 | Π | 547 | 507 | 0.95 | |||
6 | Π | 547 | 507 | 0.95 | |||
7 | Π | 254 | 235 | 0.71 | |||
7 | Π | 254 | 235 | 0.71 |
B |
---|
0.15143 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.903 |
C2 | 0.000 | 0.000 | 0.746 |
C3 | 0.000 | 0.000 | -0.641 |
C4 | 0.000 | 0.000 | -1.841 |
H5 | 0.000 | 0.000 | -2.905 |
N1 | C2 | C3 | C4 | H5 | |
---|---|---|---|---|---|
N1 | 1.1567 | 2.5436 | 3.7438 | 4.8079 | C2 | 1.1567 | 1.3870 | 2.5872 | 3.6512 | C3 | 2.5436 | 1.3870 | 1.2002 | 2.2642 | C4 | 3.7438 | 2.5872 | 1.2002 | 1.0640 | H5 | 4.8079 | 3.6512 | 2.2642 | 1.0640 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 180.000 | C2 | C3 | C4 | 180.000 | |
C3 | C4 | H5 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.444 | |||
2 | C | 0.235 | |||
3 | C | 0.295 | |||
4 | C | -0.430 | |||
5 | H | 0.344 |
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> | 73.641 |
---|---|
(<r2>)1/2 | 8.581 |