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 | -169.547175 |
Energy at 298.15K | -169.551614 |
HF Energy | -168.877633 |
Nuclear repulsion energy | 75.367060 |
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 | 3473 | 3293 | 0.89 | |||
2 | A | 3224 | 3056 | 20.84 | |||
3 | A | 3147 | 2984 | 28.57 | |||
4 | A | 1585 | 1503 | 1.85 | |||
5 | A | 1386 | 1314 | 24.91 | |||
6 | A | 1317 | 1249 | 36.13 | |||
7 | A | 1289 | 1222 | 10.36 | |||
8 | A | 1263 | 1197 | 1.57 | |||
9 | A | 1126 | 1067 | 8.89 | |||
10 | A | 999 | 947 | 18.12 | |||
11 | A | 948 | 899 | 30.99 | |||
12 | A | 795 | 754 | 4.56 |
A | B | C |
---|---|---|
0.89724 | 0.83115 | 0.49584 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.689 | -0.320 | 0.017 |
N2 | -0.720 | -0.453 | -0.161 |
O3 | -0.049 | 0.854 | 0.021 |
H4 | 1.133 | -0.603 | 0.960 |
H5 | 1.289 | -0.504 | -0.861 |
H6 | -1.120 | -0.631 | 0.757 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4266 | 1.3869 | 1.0805 | 1.0788 | 1.9797 | N2 | 1.4266 | 1.4806 | 2.1707 | 2.1279 | 1.0169 | O3 | 1.3869 | 1.4806 | 2.0980 | 2.1008 | 1.9735 | H4 | 1.0805 | 2.1707 | 2.0980 | 1.8309 | 2.2622 | H5 | 1.0788 | 2.1279 | 2.1008 | 1.8309 | 2.9048 | H6 | 1.9797 | 1.0169 | 1.9735 | 2.2622 | 2.9048 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.951 | C1 | N2 | H6 | 107.029 | |
C1 | O3 | N2 | 59.562 | N2 | C1 | O3 | 63.487 | |
N2 | C1 | H4 | 119.313 | N2 | C1 | H5 | 115.582 | |
O3 | C1 | H4 | 115.932 | O3 | C1 | H5 | 116.300 | |
O3 | N2 | H6 | 102.821 | H4 | C1 | H5 | 115.971 |