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 | -169.406818 |
Energy at 298.15K | -169.411226 |
HF Energy | -168.827873 |
Nuclear repulsion energy | 74.754250 |
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 | 3474 | 3281 | 0.43 | |||
2 | A | 3259 | 3078 | 17.58 | |||
3 | A | 3153 | 2978 | 20.98 | |||
4 | A | 1561 | 1474 | 1.42 | |||
5 | A | 1380 | 1303 | 26.52 | |||
6 | A | 1281 | 1210 | 28.74 | |||
7 | A | 1267 | 1196 | 12.45 | |||
8 | A | 1230 | 1162 | 2.69 | |||
9 | A | 1104 | 1043 | 11.80 | |||
10 | A | 986 | 931 | 17.15 | |||
11 | A | 931 | 880 | 23.55 | |||
12 | A | 769 | 726 | 2.68 |
A | B | C |
---|---|---|
0.88403 | 0.81606 | 0.48775 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.689 | -0.330 | 0.017 |
N2 | -0.733 | -0.452 | -0.161 |
O3 | -0.038 | 0.863 | 0.020 |
H4 | 1.135 | -0.618 | 0.966 |
H5 | 1.284 | -0.527 | -0.870 |
H6 | -1.123 | -0.616 | 0.771 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4379 | 1.3974 | 1.0874 | 1.0856 | 1.9838 | N2 | 1.4379 | 1.4976 | 2.1876 | 2.1393 | 1.0236 | O3 | 1.3974 | 1.4976 | 2.1128 | 2.1148 | 1.9819 | H4 | 1.0874 | 2.1876 | 2.1128 | 1.8436 | 2.2670 | H5 | 1.0856 | 2.1393 | 2.1148 | 1.8436 | 2.9149 | H6 | 1.9838 | 1.0236 | 1.9819 | 2.2670 | 2.9149 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.808 | C1 | N2 | H6 | 106.180 | |
C1 | O3 | N2 | 59.444 | N2 | C1 | O3 | 63.748 | |
N2 | C1 | H4 | 119.411 | N2 | C1 | H5 | 115.218 | |
O3 | C1 | H4 | 115.931 | O3 | C1 | H5 | 116.239 | |
O3 | N2 | H6 | 102.001 | H4 | C1 | H5 | 116.081 |