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 | -81.831233 |
Energy at 298.15K | -81.835466 |
HF Energy | -81.516486 |
Nuclear repulsion energy | 32.172500 |
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 | 3617 | 3507 | ||||
2 | A1 | 2590 | 2511 | ||||
3 | A1 | 1646 | 1596 | ||||
4 | A1 | 1367 | 1326 | ||||
5 | A1 | 1165 | 1130 | ||||
6 | A2 | 880 | 853 | ||||
7 | B1 | 1013 | 982 | ||||
8 | B1 | 552 | 535 | ||||
9 | B2 | 3719 | 3607 | ||||
10 | B2 | 2668 | 2587 | ||||
11 | B2 | 1143 | 1109 | ||||
12 | B2 | 737 | 715 |
A | B | C |
---|---|---|
4.61433 | 0.91414 | 0.76298 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.781 |
N2 | 0.000 | 0.000 | 0.614 |
H3 | 0.000 | 1.047 | -1.360 |
H4 | 0.000 | -1.047 | -1.360 |
H5 | 0.000 | 0.846 | 1.164 |
H6 | 0.000 | -0.846 | 1.164 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3947 | 1.1965 | 1.1965 | 2.1210 | 2.1210 | N2 | 1.3947 | 2.2341 | 2.2341 | 1.0093 | 1.0093 | H3 | 1.1965 | 2.2341 | 2.0945 | 2.5317 | 3.1549 | H4 | 1.1965 | 2.2341 | 2.0945 | 3.1549 | 2.5317 | H5 | 2.1210 | 1.0093 | 2.5317 | 3.1549 | 1.6921 | H6 | 2.1210 | 1.0093 | 3.1549 | 2.5317 | 1.6921 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.044 | B1 | N2 | H6 | 123.044 | |
N2 | B1 | H3 | 118.925 | N2 | B1 | H4 | 118.925 | |
H3 | B1 | H4 | 122.149 | H5 | N2 | H6 | 113.912 |