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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.112701 |
Energy at 298.15K | -96.119870 |
HF Energy | -95.721117 |
Nuclear repulsion energy | 47.424052 |
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 | 3089 | 3089 | 51.95 | |||
2 | A1 | 3071 | 3071 | 81.81 | |||
3 | A1 | 1410 | 1410 | 15.01 | |||
4 | A1 | 1391 | 1391 | 631.43 | |||
5 | A1 | 961 | 961 | 52.14 | |||
6 | A2 | 289 | 289 | 0.00 | |||
7 | E | 3195 | 3195 | 5.51 | |||
7 | E | 3195 | 3195 | 5.51 | |||
8 | E | 3045 | 3045 | 2866.22 | |||
8 | E | 3045 | 3045 | 2866.22 | |||
9 | E | 1528 | 1528 | 282.19 | |||
9 | E | 1528 | 1528 | 282.19 | |||
10 | E | 1484 | 1484 | 0.00 | |||
10 | E | 1484 | 1484 | 0.00 | |||
11 | E | 1251 | 1251 | 0.27 | |||
11 | E | 1251 | 1251 | 0.27 | |||
12 | E | 888 | 888 | 103.99 | |||
12 | E | 888 | 888 | 103.99 |
A | B | C |
---|---|---|
2.74220 | 0.66661 | 0.66661 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.801 |
N2 | 0.000 | 0.000 | 0.707 |
H3 | 0.000 | -1.044 | -1.140 |
H4 | -0.904 | 0.522 | -1.140 |
H5 | 0.904 | 0.522 | -1.140 |
H6 | 0.000 | 0.972 | 1.091 |
H7 | -0.841 | -0.486 | 1.091 |
H8 | 0.841 | -0.486 | 1.091 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5075 | 1.0975 | 1.0975 | 1.0975 | 2.1265 | 2.1265 | 2.1265 | N2 | 1.5075 | 2.1213 | 2.1213 | 2.1213 | 1.0447 | 1.0447 | 1.0447 | H3 | 1.0975 | 2.1213 | 1.8078 | 1.8078 | 3.0063 | 2.4486 | 2.4486 | H4 | 1.0975 | 2.1213 | 1.8078 | 1.8079 | 2.4486 | 2.4486 | 3.0063 | H5 | 1.0975 | 2.1213 | 1.8078 | 1.8079 | 2.4486 | 3.0063 | 2.4486 | H6 | 2.1265 | 1.0447 | 3.0063 | 2.4486 | 2.4486 | 1.6827 | 1.6827 | H7 | 2.1265 | 1.0447 | 2.4486 | 2.4486 | 3.0063 | 1.6827 | 1.6827 | H8 | 2.1265 | 1.0447 | 2.4486 | 3.0063 | 2.4486 | 1.6827 | 1.6827 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.574 | C1 | N2 | H7 | 111.574 | |
C1 | N2 | H8 | 111.574 | N2 | C1 | H3 | 108.003 | |
N2 | C1 | H4 | 108.003 | N2 | C1 | H5 | 108.003 | |
H3 | C1 | H4 | 110.898 | H3 | C1 | H5 | 110.898 | |
H4 | C1 | H5 | 110.898 | H6 | N2 | H7 | 107.289 | |
H6 | N2 | H8 | 107.289 | H7 | N2 | H8 | 107.289 |