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 | -81.824525 |
Energy at 298.15K | -81.828758 |
HF Energy | -81.524152 |
Nuclear repulsion energy | 32.285293 |
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 | 3434 | 28.73 | |||
2 | A1 | 2642 | 2471 | 102.39 | |||
3 | A1 | 1677 | 1569 | 88.64 | |||
4 | A1 | 1391 | 1301 | 72.08 | |||
5 | A1 | 1184 | 1107 | 0.68 | |||
6 | A2 | 864 | 808 | 0.00 | |||
7 | B1 | 1032 | 965 | 33.57 | |||
8 | B1 | 536 | 501 | 223.19 | |||
9 | B2 | 3771 | 3526 | 28.18 | |||
10 | B2 | 2725 | 2549 | 170.99 | |||
11 | B2 | 1157 | 1082 | 44.64 | |||
12 | B2 | 754 | 705 | 0.06 |
A | B | C |
---|---|---|
4.66801 | 0.91831 | 0.76735 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.779 |
N2 | 0.000 | 0.000 | 0.613 |
H3 | 0.000 | 1.041 | -1.358 |
H4 | 0.000 | -1.041 | -1.358 |
H5 | 0.000 | 0.841 | 1.161 |
H6 | 0.000 | -0.841 | 1.161 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3914 | 1.1914 | 1.1914 | 2.1139 | 2.1139 | N2 | 1.3914 | 2.2285 | 2.2285 | 1.0038 | 1.0038 | H3 | 1.1914 | 2.2285 | 2.0826 | 2.5262 | 3.1440 | H4 | 1.1914 | 2.2285 | 2.0826 | 3.1440 | 2.5262 | H5 | 2.1139 | 1.0038 | 2.5262 | 3.1440 | 1.6821 | H6 | 2.1139 | 1.0038 | 3.1440 | 2.5262 | 1.6821 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.088 | B1 | N2 | H6 | 123.088 | |
N2 | B1 | H3 | 119.069 | N2 | B1 | H4 | 119.069 | |
H3 | B1 | H4 | 121.861 | H5 | N2 | H6 | 113.823 |