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 | CS | 3A" |
hartrees | |
---|---|
Energy at 0K | -129.260273 |
Energy at 298.15K | -129.261331 |
HF Energy | -129.074252 |
Nuclear repulsion energy | 26.891524 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3448 | 3448 | ||||
2 | A' | 1214 | 1214 | ||||
3 | A' | 980 | 980 |
A | B | C |
---|---|---|
19.86113 | 1.04507 | 0.99283 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.060 | 0.820 | 0.000 |
O2 | 0.060 | -0.607 | 0.000 |
H3 | -0.901 | -0.882 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.4276 | 1.9542 | O2 | 1.4276 | 0.9990 | H3 | 1.9542 | 0.9990 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 105.930 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.153 | |||
2 | O | -0.560 | |||
3 | H | 0.407 |
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> | 16.035 |
---|---|
(<r2>)1/2 | 4.004 |