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 | -169.512847 |
Energy at 298.15K | -169.517288 |
HF Energy | -168.880424 |
Nuclear repulsion energy | 75.204786 |
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 | 3471 | 3322 | 1.58 | |||
2 | A | 3225 | 3087 | 15.06 | |||
3 | A | 3129 | 2995 | 24.98 | |||
4 | A | 1569 | 1502 | 1.36 | |||
5 | A | 1385 | 1326 | 24.95 | |||
6 | A | 1312 | 1256 | 34.62 | |||
7 | A | 1285 | 1229 | 13.00 | |||
8 | A | 1253 | 1199 | 1.09 | |||
9 | A | 1117 | 1069 | 8.05 | |||
10 | A | 996 | 953 | 17.33 | |||
11 | A | 947 | 906 | 34.07 | |||
12 | A | 810 | 776 | 4.90 |
A | B | C |
---|---|---|
0.89224 | 0.82865 | 0.49395 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.697 | -0.312 | 0.017 |
N2 | -0.716 | -0.461 | -0.161 |
O3 | -0.062 | 0.853 | 0.021 |
H4 | 1.146 | -0.587 | 0.965 |
H5 | 1.300 | -0.486 | -0.866 |
H6 | -1.118 | -0.648 | 0.757 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4316 | 1.3911 | 1.0847 | 1.0830 | 1.9883 | N2 | 1.4316 | 1.4794 | 2.1795 | 2.1353 | 1.0192 | O3 | 1.3911 | 1.4794 | 2.1035 | 2.1065 | 1.9771 | H4 | 1.0847 | 2.1795 | 2.1035 | 1.8403 | 2.2743 | H5 | 1.0830 | 2.1353 | 2.1065 | 1.8403 | 2.9161 | H6 | 1.9883 | 1.0192 | 1.9771 | 2.2743 | 2.9161 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 57.066 | C1 | N2 | H6 | 107.249 | |
C1 | O3 | N2 | 59.735 | N2 | C1 | O3 | 63.199 | |
N2 | C1 | H4 | 119.395 | N2 | C1 | H5 | 115.550 | |
O3 | C1 | H4 | 115.792 | O3 | C1 | H5 | 116.182 | |
O3 | N2 | H6 | 103.058 | H4 | C1 | H5 | 116.200 |