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 | -149.722089 |
Energy at 298.15K | |
HF Energy | -149.140980 |
Nuclear repulsion energy | 72.167251 |
A | B | C |
---|---|---|
2.21153 | 0.36111 | 0.31248 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.122 | 0.396 | -0.002 |
N2 | 1.138 | -0.148 | -0.075 |
N3 | -1.170 | -0.335 | 0.015 |
H4 | -0.118 | 1.486 | -0.010 |
H5 | 1.890 | 0.396 | 0.308 |
H6 | 1.177 | -1.134 | 0.128 |
H7 | -1.992 | 0.259 | 0.005 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3735 | 1.2779 | 1.0908 | 2.0350 | 2.0105 | 1.8756 | N2 | 1.3735 | 2.3168 | 2.0619 | 1.0040 | 1.0074 | 3.1572 | N3 | 1.2779 | 2.3168 | 2.1038 | 3.1592 | 2.4815 | 1.0148 | H4 | 1.0908 | 2.0619 | 2.1038 | 2.3066 | 2.9259 | 2.2405 | H5 | 2.0350 | 1.0040 | 3.1592 | 2.3066 | 1.6969 | 3.8961 | H6 | 2.0105 | 1.0074 | 2.4815 | 2.9259 | 1.6969 | 3.4640 | H7 | 1.8756 | 3.1572 | 1.0148 | 2.2405 | 3.8961 | 3.4640 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 116.871 | C1 | N2 | H6 | 114.344 | |
C1 | N3 | H7 | 109.243 | N2 | C1 | N3 | 121.762 | |
N2 | C1 | H4 | 113.085 | N3 | C1 | H4 | 125.089 | |
H5 | N2 | H6 | 115.059 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.078 | |||
2 | N | -0.297 | |||
3 | N | -0.379 | |||
4 | H | 0.095 | |||
5 | H | 0.167 | |||
6 | H | 0.181 | |||
7 | H | 0.153 |
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 |