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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -149.550562 |
Energy at 298.15K | |
HF Energy | -149.073829 |
Nuclear repulsion energy | 71.792261 |
A | B | C |
---|---|---|
2.16715 | 0.35815 | 0.31027 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.125 | 0.400 | -0.004 |
N2 | 1.147 | -0.145 | -0.088 |
N3 | -1.170 | -0.338 | 0.020 |
H4 | -0.125 | 1.498 | -0.020 |
H5 | 1.878 | 0.374 | 0.384 |
H6 | 1.162 | -1.138 | 0.128 |
H7 | -2.008 | 0.248 | 0.001 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3863 | 1.2797 | 1.0977 | 2.0402 | 2.0093 | 1.8891 | N2 | 1.3863 | 2.3275 | 2.0789 | 1.0133 | 1.0158 | 3.1805 | N3 | 1.2797 | 2.3275 | 2.1125 | 3.1512 | 2.4673 | 1.0227 | H4 | 1.0977 | 2.0789 | 2.1125 | 2.3322 | 2.9365 | 2.2596 | H5 | 2.0402 | 1.0133 | 3.1512 | 2.3322 | 1.6925 | 3.9067 | H6 | 2.0093 | 1.0158 | 2.4673 | 2.9365 | 1.6925 | 3.4615 | H7 | 1.8891 | 3.1805 | 1.0227 | 2.2596 | 3.9067 | 3.4615 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 115.596 | C1 | N2 | H6 | 112.620 | |
C1 | N3 | H7 | 109.763 | N2 | C1 | N3 | 121.572 | |
N2 | C1 | H4 | 113.119 | N3 | C1 | H4 | 125.217 | |
H5 | N2 | H6 | 113.041 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.295 | |||
2 | N | -0.848 | |||
3 | N | -0.681 | |||
4 | H | 0.170 | |||
5 | H | 0.362 | |||
6 | H | 0.380 | |||
7 | H | 0.323 |
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> | 44.805 |
---|---|
(<r2>)1/2 | 6.694 |