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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -82.969423 |
Energy at 298.15K | -82.976280 |
HF Energy | -82.623526 |
Nuclear repulsion energy | 40.326634 |
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 | 3475 | 3354 | ||||
2 | A1 | 2465 | 2379 | ||||
3 | A1 | 1333 | 1287 | ||||
4 | A1 | 1199 | 1157 | ||||
5 | A1 | 672 | 648 | ||||
6 | A2 | 279 | 269 | ||||
7 | E | 3604 | 3479 | ||||
7 | E | 3604 | 3479 | ||||
8 | E | 2534 | 2445 | ||||
8 | E | 2534 | 2445 | ||||
9 | E | 1663 | 1605 | ||||
9 | E | 1662 | 1604 | ||||
10 | E | 1200 | 1158 | ||||
10 | E | 1200 | 1158 | ||||
11 | E | 1069 | 1032 | ||||
11 | E | 1069 | 1032 | ||||
12 | E | 645 | 623 | ||||
12 | E | 645 | 622 |
A | B | C |
---|---|---|
2.41146 | 0.58548 | 0.58548 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.932 |
N2 | 0.000 | 0.000 | 0.726 |
H3 | 0.000 | -1.185 | -1.243 |
H4 | -1.027 | 0.593 | -1.243 |
H5 | 1.027 | 0.593 | -1.243 |
H6 | 0.000 | 0.952 | 1.102 |
H7 | -0.825 | -0.476 | 1.102 |
H8 | 0.825 | -0.476 | 1.102 |
B1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.6588 | 1.2254 | 1.2254 | 1.2254 | 2.2466 | 2.2466 | 2.2466 | N2 | 1.6588 | 2.2988 | 2.2988 | 2.2988 | 1.0239 | 1.0239 | 1.0239 | H3 | 1.2254 | 2.2988 | 2.0531 | 2.0531 | 3.1736 | 2.5855 | 2.5855 | H4 | 1.2254 | 2.2988 | 2.0531 | 2.0531 | 2.5855 | 2.5855 | 3.1736 | H5 | 1.2254 | 2.2988 | 2.0531 | 2.0531 | 2.5855 | 3.1736 | 2.5855 | H6 | 2.2466 | 1.0239 | 3.1736 | 2.5855 | 2.5855 | 1.6496 | 1.6496 | H7 | 2.2466 | 1.0239 | 2.5855 | 2.5855 | 3.1736 | 1.6496 | 1.6496 | H8 | 2.2466 | 1.0239 | 2.5855 | 3.1736 | 2.5855 | 1.6496 | 1.6496 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H6 | 111.539 | B1 | N2 | H7 | 111.539 | |
B1 | N2 | H8 | 111.539 | N2 | B1 | H3 | 104.696 | |
N2 | B1 | H4 | 104.696 | N2 | B1 | H5 | 104.696 | |
H3 | B1 | H4 | 113.795 | H3 | B1 | H5 | 113.795 | |
H4 | B1 | H5 | 113.795 | H6 | N2 | H7 | 107.326 | |
H6 | N2 | H8 | 107.326 | H7 | N2 | H8 | 107.326 |