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 | -169.235541 |
Energy at 298.15K | -169.234794 |
HF Energy | -168.605371 |
Nuclear repulsion energy | 76.919471 |
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 | 3490 | 3258 | 73.62 | |||
2 | Σ | 2417 | 2256 | 12.80 | |||
3 | Σ | 2185 | 2040 | 2.71 | |||
4 | Σ | 888 | 829 | 0.12 | |||
5 | Π | 711 | 664 | 38.29 | |||
5 | Π | 711 | 664 | 38.29 | |||
6 | Π | 524 | 489 | 5.81 | |||
6 | Π | 524 | 489 | 5.81 | |||
7 | Π | 237 | 221 | 0.23 | |||
7 | Π | 237 | 221 | 0.23 |
B |
---|
0.15157 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.901 |
C2 | 0.000 | 0.000 | 0.746 |
C3 | 0.000 | 0.000 | -0.639 |
C4 | 0.000 | 0.000 | -1.841 |
H5 | 0.000 | 0.000 | -2.904 |
N1 | C2 | C3 | C4 | H5 | |
---|---|---|---|---|---|
N1 | 1.1553 | 2.5405 | 3.7426 | 4.8051 | C2 | 1.1553 | 1.3852 | 2.5873 | 3.6498 | C3 | 2.5405 | 1.3852 | 1.2022 | 2.2646 | C4 | 3.7426 | 2.5873 | 1.2022 | 1.0625 | H5 | 4.8051 | 3.6498 | 2.2646 | 1.0625 |
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 | -0.138 | |||
2 | C | 0.079 | |||
3 | C | 0.178 | |||
4 | C | -0.314 | |||
5 | H | 0.195 |
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> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |