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 | -169.420142 |
Energy at 298.15K | -169.424586 |
HF Energy | -168.829371 |
Nuclear repulsion energy | 75.214930 |
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 | 3488 | 3304 | 0.19 | |||
2 | A | 3246 | 3074 | 19.38 | |||
3 | A | 3149 | 2983 | 21.37 | |||
4 | A | 1577 | 1494 | 2.25 | |||
5 | A | 1401 | 1327 | 28.64 | |||
6 | A | 1323 | 1253 | 29.96 | |||
7 | A | 1297 | 1228 | 14.04 | |||
8 | A | 1255 | 1189 | 1.14 | |||
9 | A | 1125 | 1065 | 9.80 | |||
10 | A | 1000 | 947 | 17.18 | |||
11 | A | 960 | 909 | 27.15 | |||
12 | A | 819 | 776 | 3.97 |
A | B | C |
---|---|---|
0.89345 | 0.82807 | 0.49438 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.699 | -0.306 | 0.016 |
N2 | -0.715 | -0.464 | -0.162 |
O3 | -0.068 | 0.851 | 0.022 |
H4 | 1.154 | -0.584 | 0.964 |
H5 | 1.306 | -0.480 | -0.868 |
H6 | -1.110 | -0.657 | 0.760 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4338 | 1.3886 | 1.0875 | 1.0859 | 1.9874 | N2 | 1.4338 | 1.4767 | 2.1848 | 2.1402 | 1.0216 | O3 | 1.3886 | 1.4767 | 2.1072 | 2.1097 | 1.9758 | H4 | 1.0875 | 2.1848 | 2.1072 | 1.8411 | 2.2739 | H5 | 1.0859 | 2.1402 | 2.1097 | 1.8411 | 2.9183 | H6 | 1.9874 | 1.0216 | 1.9758 | 2.2739 | 2.9183 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.968 | C1 | N2 | H6 | 106.874 | |
C1 | O3 | N2 | 59.961 | N2 | C1 | O3 | 63.070 | |
N2 | C1 | H4 | 119.484 | N2 | C1 | H5 | 115.604 | |
O3 | C1 | H4 | 116.120 | O3 | C1 | H5 | 116.460 | |
O3 | N2 | H6 | 103.014 | H4 | C1 | H5 | 115.803 |