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 | -81.798799 |
Energy at 298.15K | -81.803065 |
HF Energy | -81.503440 |
Nuclear repulsion energy | 32.167643 |
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 | 3672 | 3471 | 26.04 | |||
2 | A1 | 2654 | 2510 | 107.44 | |||
3 | A1 | 1694 | 1602 | 83.30 | |||
4 | A1 | 1382 | 1307 | 74.15 | |||
5 | A1 | 1182 | 1118 | 1.52 | |||
6 | A2 | 860 | 813 | 0.00 | |||
7 | B1 | 1026 | 970 | 28.64 | |||
8 | B1 | 598 | 565 | 243.49 | |||
9 | B2 | 3780 | 3573 | 28.41 | |||
10 | B2 | 2735 | 2586 | 189.54 | |||
11 | B2 | 1163 | 1100 | 47.60 | |||
12 | B2 | 758 | 717 | 0.02 |
A | B | C |
---|---|---|
4.65845 | 0.90950 | 0.76094 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.784 |
N2 | 0.000 | 0.000 | 0.616 |
H3 | 0.000 | 1.041 | -1.361 |
H4 | 0.000 | -1.041 | -1.361 |
H5 | 0.000 | 0.843 | 1.166 |
H6 | 0.000 | -0.843 | 1.166 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3994 | 1.1903 | 1.1903 | 2.1242 | 2.1242 | N2 | 1.3994 | 2.2337 | 2.2337 | 1.0069 | 1.0069 | H3 | 1.1903 | 2.2337 | 2.0825 | 2.5342 | 3.1519 | H4 | 1.1903 | 2.2337 | 2.0825 | 3.1519 | 2.5342 | H5 | 2.1242 | 1.0069 | 2.5342 | 3.1519 | 1.6866 | H6 | 2.1242 | 1.0069 | 3.1519 | 2.5342 | 1.6866 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.127 | B1 | N2 | H6 | 123.127 | |
N2 | B1 | H3 | 118.985 | N2 | B1 | H4 | 118.985 | |
H3 | B1 | H4 | 122.030 | H5 | N2 | H6 | 113.746 |