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 | -32.704131 |
Energy at 298.15K | -32.708379 |
HF Energy | -32.391984 |
Nuclear repulsion energy | 39.992848 |
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 | 3360 | 3247 | 14.17 | |||
2 | A | 3273 | 3163 | 31.13 | |||
3 | A | 3135 | 3029 | 40.49 | |||
4 | A | 1536 | 1484 | 0.31 | |||
5 | A | 1320 | 1276 | 15.86 | |||
6 | A | 1217 | 1176 | 8.71 | |||
7 | A | 1164 | 1125 | 14.57 | |||
8 | A | 1100 | 1063 | 9.82 | |||
9 | A | 1029 | 994 | 17.18 | |||
10 | A | 943 | 911 | 21.81 | |||
11 | A | 801 | 774 | 26.89 | |||
12 | A | 628 | 606 | 0.11 |
A | B | C |
---|---|---|
0.80022 | 0.70801 | 0.42608 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.637 | -0.496 | 0.021 |
N2 | -0.851 | -0.347 | -0.158 |
O3 | 0.154 | 0.930 | 0.012 |
H4 | 1.042 | -0.834 | 0.989 |
H5 | 1.177 | -0.807 | -0.883 |
H6 | -1.312 | -0.385 | 0.780 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5069 | 1.5060 | 1.1020 | 1.0976 | 2.0949 | N2 | 1.5069 | 1.6338 | 2.2658 | 2.2028 | 1.0456 | O3 | 1.5060 | 1.6338 | 2.2029 | 2.2057 | 2.1133 | H4 | 1.1020 | 2.2658 | 2.2029 | 1.8771 | 2.4046 | H5 | 1.0976 | 2.2028 | 2.2057 | 1.8771 | 3.0231 | H6 | 2.0949 | 1.0456 | 2.1133 | 2.4046 | 3.0231 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 57.135 | C1 | N2 | H6 | 108.974 | |
C1 | O3 | N2 | 57.186 | N2 | C1 | O3 | 65.679 | |
N2 | C1 | H4 | 119.773 | N2 | C1 | H5 | 114.598 | |
O3 | C1 | H4 | 114.389 | O3 | C1 | H5 | 114.906 | |
O3 | N2 | H6 | 101.878 | H4 | C1 | H5 | 117.167 |