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 | 1A |
hartrees | |
---|---|
Energy at 0K | -170.564792 |
Energy at 298.15K | -170.571498 |
HF Energy | -170.090759 |
Nuclear repulsion energy | 82.556192 |
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 | 3981 | 3678 | 26.15 | |||
2 | A | 3693 | 3413 | 1.23 | |||
3 | A | 3609 | 3334 | 0.43 | |||
4 | A | 3221 | 2976 | 38.87 | |||
5 | A | 3133 | 2895 | 70.57 | |||
6 | A | 1720 | 1589 | 21.92 | |||
7 | A | 1555 | 1437 | 0.61 | |||
8 | A | 1486 | 1373 | 62.66 | |||
9 | A | 1444 | 1334 | 1.06 | |||
10 | A | 1435 | 1326 | 3.04 | |||
11 | A | 1216 | 1123 | 37.63 | |||
12 | A | 1173 | 1084 | 44.69 | |||
13 | A | 1113 | 1029 | 204.78 | |||
14 | A | 948 | 876 | 3.21 | |||
15 | A | 925 | 854 | 119.45 | |||
16 | A | 499 | 461 | 51.09 | |||
17 | A | 423 | 391 | 102.30 | |||
18 | A | 315 | 291 | 65.31 |
A | B | C |
---|---|---|
1.28194 | 0.32419 | 0.29036 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.225 | -0.154 | -0.019 |
C2 | -0.037 | 0.536 | 0.048 |
O3 | -1.187 | -0.266 | -0.116 |
H4 | 1.248 | -0.716 | -0.866 |
H5 | 1.304 | -0.810 | 0.754 |
H6 | -0.073 | 1.087 | 1.001 |
H7 | -0.079 | 1.267 | -0.767 |
H8 | -1.252 | -0.838 | 0.650 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4402 | 2.4162 | 1.0162 | 1.0163 | 2.0651 | 2.0686 | 2.6546 | C2 | 1.4402 | 1.4113 | 2.0134 | 2.0272 | 1.1012 | 1.0955 | 1.9302 | O3 | 2.4162 | 1.4113 | 2.5873 | 2.6940 | 2.0777 | 2.0007 | 0.9578 | H4 | 1.0162 | 2.0134 | 2.5873 | 1.6230 | 2.9117 | 2.3877 | 2.9257 | H5 | 1.0163 | 2.0272 | 2.6940 | 1.6230 | 2.3569 | 2.9221 | 2.5580 | H6 | 2.0651 | 1.1012 | 2.0777 | 2.9117 | 2.3569 | 1.7772 | 2.2841 | H7 | 2.0686 | 1.0955 | 2.0007 | 2.3877 | 2.9221 | 1.7772 | 2.7956 | H8 | 2.6546 | 1.9302 | 0.9578 | 2.9257 | 2.5580 | 2.2841 | 2.7956 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.846 | N1 | C2 | H6 | 107.956 | |
N1 | C2 | H7 | 108.573 | C2 | N1 | H4 | 108.878 | |
C2 | N1 | H5 | 110.034 | C2 | O3 | H8 | 107.571 | |
O3 | C2 | H6 | 110.973 | O3 | C2 | H7 | 105.204 | |
H4 | N1 | H5 | 105.982 | H6 | C2 | H7 | 108.004 |