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 | -81.833381 |
Energy at 298.15K | -81.837675 |
HF Energy | -81.504313 |
Nuclear repulsion energy | 32.325034 |
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 | 3678 | 3483 | 35.69 | |||
2 | A1 | 2646 | 2507 | 85.67 | |||
3 | A1 | 1678 | 1590 | 76.65 | |||
4 | A1 | 1400 | 1326 | 59.24 | |||
5 | A1 | 1187 | 1125 | 0.55 | |||
6 | A2 | 881 | 834 | 0.00 | |||
7 | B1 | 1045 | 989 | 34.76 | |||
8 | B1 | 632 | 598 | 189.79 | |||
9 | B2 | 3777 | 3578 | 31.49 | |||
10 | B2 | 2727 | 2583 | 134.35 | |||
11 | B2 | 1158 | 1097 | 36.34 | |||
12 | B2 | 751 | 712 | 0.01 |
A | B | C |
---|---|---|
4.67078 | 0.92203 | 0.77002 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.777 |
N2 | 0.000 | 0.000 | 0.610 |
H3 | 0.000 | 1.042 | -1.356 |
H4 | 0.000 | -1.042 | -1.356 |
H5 | 0.000 | 0.839 | 1.162 |
H6 | 0.000 | -0.839 | 1.162 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3873 | 1.1923 | 1.1923 | 2.1128 | 2.1128 | N2 | 1.3873 | 2.2253 | 2.2253 | 1.0043 | 1.0043 | H3 | 1.1923 | 2.2253 | 2.0847 | 2.5260 | 3.1431 | H4 | 1.1923 | 2.2253 | 2.0847 | 3.1431 | 2.5260 | H5 | 2.1128 | 1.0043 | 2.5260 | 3.1431 | 1.6782 | H6 | 2.1128 | 1.0043 | 3.1431 | 2.5260 | 1.6782 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.326 | B1 | N2 | H6 | 123.326 | |
N2 | B1 | H3 | 119.044 | N2 | B1 | H4 | 119.044 | |
H3 | B1 | H4 | 121.911 | H5 | N2 | H6 | 113.349 |