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 | -82.971034 |
Energy at 298.15K | -82.977886 |
HF Energy | -82.623486 |
Nuclear repulsion energy | 40.306051 |
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 | 3469 | 3341 | ||||
2 | A1 | 2456 | 2366 | ||||
3 | A1 | 1333 | 1284 | ||||
4 | A1 | 1196 | 1152 | ||||
5 | A1 | 669 | 645 | ||||
6 | A2 | 278 | 267 | ||||
7 | E | 3595 | 3463 | ||||
7 | E | 3595 | 3463 | ||||
8 | E | 2521 | 2428 | ||||
8 | E | 2521 | 2428 | ||||
9 | E | 1661 | 1600 | ||||
9 | E | 1660 | 1599 | ||||
10 | E | 1197 | 1153 | ||||
10 | E | 1197 | 1153 | ||||
11 | E | 1067 | 1028 | ||||
11 | E | 1067 | 1028 | ||||
12 | E | 644 | 620 | ||||
12 | E | 644 | 620 |
A | B | C |
---|---|---|
2.40860 | 0.58487 | 0.58487 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.933 |
N2 | 0.000 | 0.000 | 0.727 |
H3 | 0.000 | -1.186 | -1.244 |
H4 | -1.027 | 0.593 | -1.244 |
H5 | 1.027 | 0.593 | -1.244 |
H6 | 0.000 | 0.953 | 1.103 |
H7 | -0.825 | -0.476 | 1.103 |
H8 | 0.825 | -0.476 | 1.103 |
B1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.6596 | 1.2263 | 1.2263 | 1.2263 | 2.2475 | 2.2475 | 2.2475 | N2 | 1.6596 | 2.3002 | 2.3002 | 2.3002 | 1.0243 | 1.0243 | 1.0243 | H3 | 1.2263 | 2.3002 | 2.0545 | 2.0545 | 3.1752 | 2.5868 | 2.5868 | H4 | 1.2263 | 2.3002 | 2.0545 | 2.0545 | 2.5868 | 2.5868 | 3.1752 | H5 | 1.2263 | 2.3002 | 2.0545 | 2.0545 | 2.5868 | 3.1752 | 2.5868 | H6 | 2.2475 | 1.0243 | 3.1752 | 2.5868 | 2.5868 | 1.6503 | 1.6503 | H7 | 2.2475 | 1.0243 | 2.5868 | 2.5868 | 3.1752 | 1.6503 | 1.6503 | H8 | 2.2475 | 1.0243 | 2.5868 | 3.1752 | 2.5868 | 1.6503 | 1.6503 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H6 | 111.532 | B1 | N2 | H7 | 111.532 | |
B1 | N2 | H8 | 111.532 | N2 | B1 | H3 | 104.695 | |
N2 | B1 | H4 | 104.695 | N2 | B1 | H5 | 104.695 | |
H3 | B1 | H4 | 113.795 | H3 | B1 | H5 | 113.795 | |
H4 | B1 | H5 | 113.795 | H6 | N2 | H7 | 107.334 | |
H6 | N2 | H8 | 107.334 | H7 | N2 | H8 | 107.335 |