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 | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -206.408221 |
Energy at 298.15K | -206.418435 |
HF Energy | -206.169977 |
Nuclear repulsion energy | 137.752575 |
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 | 3579 | 3579 | 1.34 | |||
2 | A | 3487 | 3487 | 9.53 | |||
3 | A | 3087 | 3087 | 37.59 | |||
4 | A | 1713 | 1713 | 66.30 | |||
5 | A | 1392 | 1392 | 1.08 | |||
6 | A | 964 | 964 | 17.12 | |||
7 | A | 884 | 884 | 0.07 | |||
8 | A | 564 | 564 | 21.09 | |||
9 | A | 322 | 322 | 71.92 | |||
10 | E | 3579 | 3579 | 0.30 | |||
10 | E | 3579 | 3579 | 0.30 | |||
11 | E | 3490 | 3490 | 1.10 | |||
11 | E | 3490 | 3490 | 1.10 | |||
12 | E | 1723 | 1723 | 31.17 | |||
12 | E | 1723 | 1723 | 31.18 | |||
13 | E | 1445 | 1445 | 24.01 | |||
13 | E | 1445 | 1445 | 24.01 | |||
14 | E | 1247 | 1247 | 54.82 | |||
14 | E | 1247 | 1247 | 54.81 | |||
15 | E | 1063 | 1063 | 59.34 | |||
15 | E | 1063 | 1063 | 59.34 | |||
16 | E | 931 | 931 | 245.68 | |||
16 | E | 931 | 931 | 245.69 | |||
17 | E | 445 | 445 | 40.36 | |||
17 | E | 445 | 445 | 40.36 | |||
18 | E | 290 | 290 | 24.46 | |||
18 | E | 290 | 290 | 24.46 |
A | B | C |
---|---|---|
0.29158 | 0.29158 | 0.16745 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.367 |
H2 | 0.000 | 0.000 | 1.460 |
N3 | 0.000 | 1.397 | -0.054 |
N4 | 1.210 | -0.698 | -0.054 |
N5 | -1.210 | -0.698 | -0.054 |
H6 | 0.874 | 1.826 | 0.230 |
H7 | 1.144 | -1.671 | 0.230 |
H8 | -2.019 | -0.156 | 0.230 |
H9 | -0.039 | 1.445 | -1.069 |
H10 | 1.271 | -0.689 | -1.069 |
H11 | -1.232 | -0.756 | -1.069 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0931 | 1.4588 | 1.4588 | 1.4588 | 2.0296 | 2.0296 | 2.0296 | 2.0373 | 2.0373 | 2.0373 | H2 | 1.0931 | 2.0600 | 2.0600 | 2.0600 | 2.3692 | 2.3692 | 2.3692 | 2.9127 | 2.9127 | 2.9127 | N3 | 1.4588 | 2.0600 | 2.4192 | 2.4192 | 1.0149 | 3.2861 | 2.5627 | 1.0163 | 2.6448 | 2.6800 | N4 | 1.4588 | 2.0600 | 2.4192 | 2.4192 | 2.5627 | 1.0149 | 3.2861 | 2.6800 | 1.0163 | 2.6448 | N5 | 1.4588 | 2.0600 | 2.4192 | 2.4192 | 3.2861 | 2.5627 | 1.0149 | 2.6448 | 2.6800 | 1.0163 | H6 | 2.0296 | 2.3692 | 1.0149 | 2.5627 | 3.2861 | 3.5073 | 3.5073 | 1.6327 | 2.8584 | 3.5768 | H7 | 2.0296 | 2.3692 | 3.2861 | 1.0149 | 2.5627 | 3.5073 | 3.5073 | 3.5768 | 1.6327 | 2.8584 | H8 | 2.0296 | 2.3692 | 2.5627 | 3.2861 | 1.0149 | 3.5073 | 3.5073 | 2.8584 | 3.5768 | 1.6327 | H9 | 2.0373 | 2.9127 | 1.0163 | 2.6800 | 2.6448 | 1.6327 | 3.5768 | 2.8584 | 2.5040 | 2.5040 | H10 | 2.0373 | 2.9127 | 2.6448 | 1.0163 | 2.6800 | 2.8584 | 1.6327 | 3.5768 | 2.5040 | 2.5040 | H11 | 2.0373 | 2.9127 | 2.6800 | 2.6448 | 1.0163 | 3.5768 | 2.8584 | 1.6327 | 2.5040 | 2.5040 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 108.937 | C1 | N3 | H9 | 109.493 | |
C1 | N4 | H7 | 108.937 | C1 | N4 | H10 | 109.493 | |
C1 | N5 | H8 | 108.937 | C1 | N5 | H11 | 109.493 | |
H2 | C1 | N3 | 106.773 | H2 | C1 | N4 | 106.773 | |
H2 | C1 | N5 | 106.773 | N3 | C1 | N4 | 112.029 | |
N3 | C1 | N5 | 112.029 | N4 | C1 | N5 | 112.029 | |
H6 | N3 | H9 | 106.983 | H7 | N4 | H10 | 106.983 | |
H8 | N5 | H11 | 106.983 |