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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -241.943757 |
Energy at 298.15K | |
HF Energy | -241.166454 |
Nuclear repulsion energy | 197.971217 |
A | B | C |
---|---|---|
0.17604 | 0.17604 | 0.08802 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.403 | 0.000 |
N2 | 1.215 | -0.701 | 0.000 |
N3 | -1.215 | -0.701 | 0.000 |
B4 | 0.000 | -1.431 | 0.000 |
B5 | -1.239 | 0.715 | 0.000 |
B6 | 1.239 | 0.715 | 0.000 |
H7 | 0.000 | 2.403 | 0.000 |
H8 | 2.081 | -1.202 | 0.000 |
H9 | -2.081 | -1.202 | 0.000 |
H10 | 0.000 | -2.554 | 0.000 |
H11 | -2.212 | 1.277 | 0.000 |
H12 | 2.212 | 1.277 | 0.000 |
N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.4300 | 2.4300 | 2.8336 | 1.4170 | 1.4170 | 1.0001 | 3.3339 | 3.3339 | 3.9572 | 2.2156 | 2.2156 | N2 | 2.4300 | 2.4300 | 1.4170 | 2.8336 | 1.4170 | 3.3339 | 1.0001 | 3.3339 | 2.2156 | 3.9572 | 2.2156 | N3 | 2.4300 | 2.4300 | 1.4170 | 1.4170 | 2.8336 | 3.3339 | 3.3339 | 1.0001 | 2.2156 | 2.2156 | 3.9572 | B4 | 2.8336 | 1.4170 | 1.4170 | 2.4779 | 2.4779 | 3.8337 | 2.0937 | 2.0937 | 1.1236 | 3.4964 | 3.4964 | B5 | 1.4170 | 2.8336 | 1.4170 | 2.4779 | 2.4779 | 2.0937 | 3.8337 | 2.0937 | 3.4964 | 1.1236 | 3.4964 | B6 | 1.4170 | 1.4170 | 2.8336 | 2.4779 | 2.4779 | 2.0937 | 2.0937 | 3.8337 | 3.4964 | 3.4964 | 1.1236 | H7 | 1.0001 | 3.3339 | 3.3339 | 3.8337 | 2.0937 | 2.0937 | 4.1623 | 4.1623 | 4.9573 | 2.4821 | 2.4821 | H8 | 3.3339 | 1.0001 | 3.3339 | 2.0937 | 3.8337 | 2.0937 | 4.1623 | 4.1623 | 2.4821 | 4.9573 | 2.4821 | H9 | 3.3339 | 3.3339 | 1.0001 | 2.0937 | 2.0937 | 3.8337 | 4.1623 | 4.1623 | 2.4821 | 2.4821 | 4.9573 | H10 | 3.9572 | 2.2156 | 2.2156 | 1.1236 | 3.4964 | 3.4964 | 4.9573 | 2.4821 | 2.4821 | 4.4241 | 4.4241 | H11 | 2.2156 | 3.9572 | 2.2156 | 3.4964 | 1.1236 | 3.4964 | 2.4821 | 4.9573 | 2.4821 | 4.4241 | 4.4241 | H12 | 2.2156 | 2.2156 | 3.9572 | 3.4964 | 3.4964 | 1.1236 | 2.4821 | 2.4821 | 4.9573 | 4.4241 | 4.4241 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B5 | N3 | 118.062 | N1 | B5 | H11 | 120.969 | |
N1 | B6 | N2 | 118.062 | N1 | B6 | H12 | 120.969 | |
N2 | B4 | N3 | 118.062 | N2 | B4 | H10 | 120.969 | |
N2 | B6 | H12 | 120.969 | N3 | B4 | H10 | 120.969 | |
N3 | B5 | H11 | 120.969 | B4 | N2 | B6 | 121.938 | |
B4 | N2 | H8 | 119.031 | B4 | N3 | B5 | 121.938 | |
B4 | N3 | H9 | 119.031 | B5 | N1 | B6 | 121.938 | |
B5 | N1 | H7 | 119.031 | B5 | N3 | H9 | 119.031 | |
B6 | N1 | H7 | 119.031 | B6 | N2 | H8 | 119.031 |