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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.451971 |
Energy at 298.15K | -169.455868 |
HF Energy | -168.888607 |
Nuclear repulsion energy |
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' | 3882 | 3764 | ||||
2 | A' | 3258 | 3159 | ||||
3 | A' | 3120 | 3026 | ||||
4 | A' | 1657 | 1607 | ||||
5 | A' | 1458 | 1413 | ||||
6 | A' | 1353 | 1312 | ||||
7 | A' | 1183 | 1147 | ||||
8 | A' | 930 | 902 | ||||
9 | A' | 529 | 513 | ||||
10 | A" | 935 | 907 | ||||
11 | A" | 791 | 767 | ||||
12 | A" | 412 | 400 |
A | B | C |
---|---|---|
2.24301 | 0.39451 | 0.33550 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.143 | -0.045 | 0.000 |
N2 | 0.000 | 0.545 | 0.000 |
O3 | -1.038 | -0.398 | 0.000 |
H4 | 1.241 | -1.132 | 0.000 |
H5 | 2.017 | 0.600 | 0.000 |
H6 | -1.814 | 0.169 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2865 | 2.2099 | 1.0921 | 1.0857 | 2.9647 | N2 | 1.2865 | 1.4024 | 2.0868 | 2.0179 | 1.8520 | O3 | 2.2099 | 1.4024 | 2.3949 | 3.2141 | 0.9607 | H4 | 1.0921 | 2.0868 | 2.3949 | 1.8980 | 3.3206 | H5 | 1.0857 | 2.0179 | 3.2141 | 1.8980 | 3.8548 | H6 | 2.9647 | 1.8520 | 0.9607 | 3.3206 | 3.8548 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 110.471 | N2 | C1 | H4 | 122.428 | |
N2 | C1 | H5 | 116.304 | N2 | O3 | H6 | 101.570 | |
H4 | C1 | H5 | 121.267 |