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 | -169.022751 |
Energy at 298.15K | -169.027106 |
HF Energy | -168.706402 |
Nuclear repulsion energy | 72.518353 |
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 | 3482 | 3256 | 3.22 | |||
2 | A | 3311 | 3097 | 18.77 | |||
3 | A | 3201 | 2994 | 10.57 | |||
4 | A | 1611 | 1507 | 0.40 | |||
5 | A | 1385 | 1295 | 24.11 | |||
6 | A | 1286 | 1202 | 17.43 | |||
7 | A | 1247 | 1166 | 12.48 | |||
8 | A | 1204 | 1126 | 18.26 | |||
9 | A | 1097 | 1026 | 12.43 | |||
10 | A | 1010 | 945 | 25.54 | |||
11 | A | 836 | 782 | 23.76 | |||
12 | A | 707 | 661 | 0.31 |
A | B | C |
---|---|---|
0.83897 | 0.76120 | 0.45320 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.676 | -0.401 | 0.021 |
N2 | -0.770 | -0.431 | -0.156 |
O3 | 0.027 | 0.912 | 0.014 |
H4 | 1.114 | -0.689 | 0.971 |
H5 | 1.255 | -0.641 | -0.861 |
H6 | -1.248 | -0.544 | 0.744 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4576 | 1.4644 | 1.0856 | 1.0817 | 2.0611 | N2 | 1.4576 | 1.5707 | 2.2110 | 2.1548 | 1.0253 | O3 | 1.4644 | 1.5707 | 2.1591 | 2.1645 | 2.0686 | H4 | 1.0856 | 2.2110 | 2.1591 | 1.8383 | 2.3780 | H5 | 1.0817 | 2.1548 | 2.1645 | 1.8383 | 2.9754 | H6 | 2.0611 | 1.0253 | 2.0686 | 2.3780 | 2.9754 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 57.694 | C1 | N2 | H6 | 111.024 | |
C1 | O3 | N2 | 57.275 | N2 | C1 | O3 | 65.031 | |
N2 | C1 | H4 | 120.065 | N2 | C1 | H5 | 115.317 | |
O3 | C1 | H4 | 114.903 | O3 | C1 | H5 | 115.630 | |
O3 | N2 | H6 | 103.658 | H4 | C1 | H5 | 116.030 |