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 | -169.406841 |
Energy at 298.15K | -169.411277 |
HF Energy | -168.869971 |
Nuclear repulsion energy | 75.063106 |
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 | 3469 | 3288 | 1.92 | |||
2 | A | 3242 | 3074 | 22.85 | |||
3 | A | 3143 | 2980 | 25.41 | |||
4 | A | 1591 | 1508 | 2.46 | |||
5 | A | 1370 | 1299 | 18.71 | |||
6 | A | 1311 | 1243 | 32.77 | |||
7 | A | 1291 | 1224 | 9.62 | |||
8 | A | 1264 | 1198 | 2.78 | |||
9 | A | 1125 | 1067 | 10.96 | |||
10 | A | 1003 | 951 | 18.42 | |||
11 | A | 938 | 889 | 33.69 | |||
12 | A | 798 | 757 | 4.51 |
A | B | C |
---|---|---|
0.89040 | 0.82417 | 0.49191 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.694 | -0.320 | 0.016 |
N2 | -0.723 | -0.455 | -0.162 |
O3 | -0.052 | 0.856 | 0.022 |
H4 | 1.140 | -0.602 | 0.965 |
H5 | 1.298 | -0.501 | -0.865 |
H6 | -1.125 | -0.640 | 0.759 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4345 | 1.3923 | 1.0859 | 1.0837 | 1.9908 | N2 | 1.4345 | 1.4840 | 2.1826 | 2.1402 | 1.0213 | O3 | 1.3923 | 1.4840 | 2.1061 | 2.1092 | 1.9831 | H4 | 1.0859 | 2.1826 | 2.1061 | 1.8400 | 2.2753 | H5 | 1.0837 | 2.1402 | 2.1092 | 1.8400 | 2.9202 | H6 | 1.9908 | 1.0213 | 1.9831 | 2.2753 | 2.9202 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.956 | C1 | N2 | H6 | 107.115 | |
C1 | O3 | N2 | 59.731 | N2 | C1 | O3 | 63.312 | |
N2 | C1 | H4 | 119.342 | N2 | C1 | H5 | 115.703 | |
O3 | C1 | H4 | 115.844 | O3 | C1 | H5 | 116.272 | |
O3 | N2 | H6 | 103.106 | H4 | C1 | H5 | 116.008 |