Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -83.106562 |
Energy at 298.15K | -83.113408 |
HF Energy | -82.653461 |
Nuclear repulsion energy | 40.730429 |
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 | 3490 | 3363 | ||||
2 | A1 | 2450 | 2361 | ||||
3 | A1 | 1336 | 1287 | ||||
4 | A1 | 1205 | 1161 | ||||
5 | A1 | 682 | 657 | ||||
6 | A2 | 259 | 249 | ||||
7 | E | 3588 | 3457 | ||||
7 | E | 3587 | 3457 | ||||
8 | E | 2513 | 2422 | ||||
8 | E | 2513 | 2422 | ||||
9 | E | 1676 | 1615 | ||||
9 | E | 1675 | 1614 | ||||
10 | E | 1222 | 1177 | ||||
10 | E | 1222 | 1177 | ||||
11 | E | 1080 | 1041 | ||||
11 | E | 1080 | 1041 | ||||
12 | E | 642 | 619 | ||||
12 | E | 642 | 619 |
A | B | C |
---|---|---|
2.47119 | 0.59511 | 0.59511 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.925 |
N2 | 0.000 | 0.000 | 0.724 |
H3 | 0.000 | -1.166 | -1.234 |
H4 | -1.010 | 0.583 | -1.234 |
H5 | 1.010 | 0.583 | -1.234 |
H6 | 0.000 | 0.947 | 1.085 |
H7 | -0.820 | -0.473 | 1.085 |
H8 | 0.820 | -0.473 | 1.085 |
B1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.6490 | 1.2064 | 1.2064 | 1.2064 | 2.2218 | 2.2218 | 2.2218 | N2 | 1.6490 | 2.2791 | 2.2791 | 2.2791 | 1.0133 | 1.0133 | 1.0133 | H3 | 1.2064 | 2.2791 | 2.0197 | 2.0197 | 3.1373 | 2.5555 | 2.5555 | H4 | 1.2064 | 2.2791 | 2.0197 | 2.0197 | 2.5555 | 2.5555 | 3.1373 | H5 | 1.2064 | 2.2791 | 2.0197 | 2.0197 | 2.5555 | 3.1373 | 2.5555 | H6 | 2.2218 | 1.0133 | 3.1373 | 2.5555 | 2.5555 | 1.6400 | 1.6400 | H7 | 2.2218 | 1.0133 | 2.5555 | 2.5555 | 3.1373 | 1.6400 | 1.6400 | H8 | 2.2218 | 1.0133 | 2.5555 | 3.1373 | 2.5555 | 1.6400 | 1.6400 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H6 | 110.866 | B1 | N2 | H7 | 110.866 | |
B1 | N2 | H8 | 110.866 | N2 | B1 | H3 | 104.854 | |
N2 | B1 | H4 | 104.854 | N2 | B1 | H5 | 104.854 | |
H3 | B1 | H4 | 113.667 | H3 | B1 | H5 | 113.667 | |
H4 | B1 | H5 | 113.667 | H6 | N2 | H7 | 108.042 | |
H6 | N2 | H8 | 108.042 | H7 | N2 | H8 | 108.042 |