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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -189.001102 |
Energy at 298.15K | |
HF Energy | -188.171727 |
Nuclear repulsion energy | 117.908868 |
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 | 3652 | 3652 | 4.01 | |||
2 | A | 3547 | 3547 | 1.56 | |||
3 | A | 3194 | 3194 | 0.08 | |||
4 | A | 1751 | 1751 | 0.19 | |||
5 | A | 1645 | 1645 | 20.98 | |||
6 | A | 1344 | 1344 | 0.56 | |||
7 | A | 1292 | 1292 | 0.01 | |||
8 | A | 1045 | 1045 | 0.63 | |||
9 | A | 944 | 944 | 70.36 | |||
10 | A | 813 | 813 | 122.28 | |||
11 | A | 554 | 554 | 1.47 | |||
12 | A | 324 | 324 | 2.36 | |||
13 | A | 246 | 246 | 16.31 | |||
14 | B | 3652 | 3652 | 12.19 | |||
15 | B | 3545 | 3545 | 6.73 | |||
16 | B | 3196 | 3196 | 36.10 | |||
17 | B | 1652 | 1652 | 46.13 | |||
18 | B | 1398 | 1398 | 9.93 | |||
19 | B | 1192 | 1192 | 96.22 | |||
20 | B | 1133 | 1133 | 0.71 | |||
21 | B | 817 | 817 | 127.82 | |||
22 | B | 748 | 748 | 254.91 | |||
23 | B | 342 | 342 | 37.42 | |||
24 | B | 248 | 248 | 93.40 |
A | B | C |
---|---|---|
1.44120 | 0.13344 | 0.12401 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.315 | 0.590 | 0.035 |
C2 | -0.315 | -0.590 | 0.035 |
N3 | -0.315 | 1.844 | -0.110 |
N4 | 0.315 | -1.844 | -0.110 |
H5 | 1.396 | 0.626 | 0.036 |
H6 | -1.396 | -0.626 | 0.036 |
H7 | -1.319 | 1.768 | -0.055 |
H8 | 1.319 | -1.768 | -0.055 |
H9 | -0.004 | 2.506 | 0.584 |
H10 | 0.004 | -2.506 | 0.584 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3365 | 1.4112 | 2.4382 | 1.0814 | 2.0981 | 2.0166 | 2.5640 | 2.0193 | 3.1596 | C2 | 1.3365 | 2.4382 | 1.4112 | 2.0981 | 1.0814 | 2.5640 | 2.0166 | 3.1596 | 2.0193 | N3 | 1.4112 | 2.4382 | 3.7419 | 2.1049 | 2.7003 | 1.0092 | 3.9648 | 1.0088 | 4.4172 | N4 | 2.4382 | 1.4112 | 3.7419 | 2.7003 | 2.1049 | 3.9648 | 1.0092 | 4.4172 | 1.0088 | H5 | 1.0814 | 2.0981 | 2.1049 | 2.7003 | 3.0589 | 2.9467 | 2.3965 | 2.4072 | 3.4711 | H6 | 2.0981 | 1.0814 | 2.7003 | 2.1049 | 3.0589 | 2.3965 | 2.9467 | 3.4711 | 2.4072 | H7 | 2.0166 | 2.5640 | 1.0092 | 3.9648 | 2.9467 | 2.3965 | 4.4117 | 1.6388 | 4.5196 | H8 | 2.5640 | 2.0166 | 3.9648 | 1.0092 | 2.3965 | 2.9467 | 4.4117 | 4.5196 | 1.6388 | H9 | 2.0193 | 3.1596 | 1.0088 | 4.4172 | 2.4072 | 3.4711 | 1.6388 | 4.5196 | 5.0126 | H10 | 3.1596 | 2.0193 | 4.4172 | 1.0088 | 3.4711 | 2.4072 | 4.5196 | 1.6388 | 5.0126 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.057 | C1 | C2 | H6 | 120.018 | |
C1 | N3 | H7 | 111.771 | C1 | N3 | H9 | 112.036 | |
C2 | C1 | N3 | 125.057 | C2 | C1 | H5 | 120.018 | |
C2 | N4 | H8 | 111.771 | C2 | N4 | H10 | 112.036 | |
N3 | C1 | H5 | 114.578 | N4 | C2 | H6 | 114.578 | |
H7 | N3 | H9 | 108.598 | H8 | N4 | H10 | 108.598 |