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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -56.495120 |
Energy at 298.15K | -56.497771 |
HF Energy | -56.495120 |
Nuclear repulsion energy | 11.936149 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3531 | 3373 | 1.54 | 119.80 | 0.03 | 0.06 |
2 | A1 | 1002 | 958 | 247.98 | 4.09 | 0.74 | 0.85 |
3 | E | 3684 | 3520 | 6.38 | 47.67 | 0.75 | 0.86 |
3 | E | 3684 | 3520 | 6.38 | 47.67 | 0.75 | 0.86 |
4 | E | 1678 | 1603 | 30.70 | 5.11 | 0.75 | 0.86 |
4 | E | 1678 | 1603 | 30.70 | 5.11 | 0.75 | 0.86 |
A | B | C |
---|---|---|
10.04220 | 10.04220 | 6.21955 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.108 |
H2 | 0.000 | 0.947 | -0.252 |
H3 | 0.820 | -0.473 | -0.252 |
H4 | -0.820 | -0.473 | -0.252 |
N1 | H2 | H3 | H4 | |
---|---|---|---|---|
N1 | 1.0132 | 1.0132 | 1.0132 | H2 | 1.0132 | 1.6399 | 1.6399 | H3 | 1.0132 | 1.6399 | 1.6399 | H4 | 1.0132 | 1.6399 | 1.6399 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 108.054 | H2 | N1 | H4 | 108.054 | |
H3 | N1 | H4 | 108.054 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.911 | |||
2 | H | 0.304 | |||
3 | H | 0.304 | |||
4 | H | 0.304 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -1.785 | 1.785 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 1.488 | 0.000 | 0.000 |
y | 0.000 | 1.488 | 0.000 |
z | 0.000 | 0.000 | 1.751 |
<r2> | 7.580 |
---|---|
(<r2>)1/2 | 2.753 |