Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -56.546315 |
Energy at 298.15K | -56.548963 |
HF Energy | -56.546315 |
Nuclear repulsion energy | 11.933890 |
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 | 3535 | 3366 | 1.33 | 119.47 | 0.03 | 0.06 |
2 | A1 | 991 | 943 | 260.03 | 4.25 | 0.74 | 0.85 |
3 | E | 3688 | 3512 | 5.73 | 47.99 | 0.75 | 0.86 |
3 | E | 3688 | 3512 | 5.73 | 48.01 | 0.75 | 0.86 |
4 | E | 1679 | 1599 | 31.12 | 5.25 | 0.75 | 0.86 |
4 | E | 1679 | 1599 | 31.18 | 5.26 | 0.75 | 0.86 |
A | B | C |
---|---|---|
10.06317 | 10.06317 | 6.19390 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.107 |
H2 | 0.000 | 0.949 | -0.249 |
H3 | 0.822 | -0.474 | -0.249 |
H4 | -0.822 | -0.474 | -0.249 |
N1 | H2 | H3 | H4 | |
---|---|---|---|---|
N1 | 1.0132 | 1.0132 | 1.0132 | H2 | 1.0132 | 1.6433 | 1.6433 | H3 | 1.0132 | 1.6433 | 1.6433 | H4 | 1.0132 | 1.6433 | 1.6433 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 108.378 | H2 | N1 | H4 | 108.378 | |
H3 | N1 | H4 | 108.378 |
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 | -1.797 | 1.797 | |
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 | 1.726 |
<r2> | 7.558 |
---|---|
(<r2>)1/2 | 2.749 |