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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -81.856086 |
Energy at 298.15K | -81.860371 |
HF Energy | -81.528221 |
Nuclear repulsion energy | 32.347938 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3695 | 3695 | 30.08 | |||
2 | A1 | 2633 | 2633 | 105.29 | |||
3 | A1 | 1694 | 1694 | 83.38 | |||
4 | A1 | 1392 | 1392 | 80.78 | |||
5 | A1 | 1182 | 1182 | 2.11 | |||
6 | A2 | 864 | 864 | 0.00 | |||
7 | B1 | 1052 | 1052 | 32.38 | |||
8 | B1 | 622 | 622 | 187.20 | |||
9 | B2 | 3792 | 3792 | 33.44 | |||
10 | B2 | 2710 | 2710 | 173.03 | |||
11 | B2 | 1165 | 1165 | 37.68 | |||
12 | B2 | 756 | 756 | 0.56 |
A | B | C |
---|---|---|
4.69004 | 0.92065 | 0.76958 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.778 |
N2 | 0.000 | 0.000 | 0.612 |
H3 | 0.000 | 1.041 | -1.355 |
H4 | 0.000 | -1.041 | -1.355 |
H5 | 0.000 | 0.837 | 1.159 |
H6 | 0.000 | -0.837 | 1.159 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3901 | 1.1897 | 1.1897 | 2.1098 | 2.1098 | N2 | 1.3901 | 2.2251 | 2.2251 | 0.9996 | 0.9996 | H3 | 1.1897 | 2.2251 | 2.0811 | 2.5217 | 3.1373 | H4 | 1.1897 | 2.2251 | 2.0811 | 3.1373 | 2.5217 | H5 | 2.1098 | 0.9996 | 2.5217 | 3.1373 | 1.6739 | H6 | 2.1098 | 0.9996 | 3.1373 | 2.5217 | 1.6739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.150 | B1 | N2 | H6 | 123.150 | |
N2 | B1 | H3 | 118.998 | N2 | B1 | H4 | 118.998 | |
H3 | B1 | H4 | 122.004 | H5 | N2 | H6 | 113.699 |