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 | -82.908676 |
Energy at 298.15K | -82.915520 |
HF Energy | -82.610841 |
Nuclear repulsion energy | 40.372376 |
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 | 3455 | 3299 | ||||
2 | A1 | 2494 | 2381 | ||||
3 | A1 | 1403 | 1339 | ||||
4 | A1 | 1212 | 1157 | ||||
5 | A1 | 669 | 639 | ||||
6 | A2 | 266 | 254 | ||||
7 | E | 3582 | 3420 | ||||
7 | E | 3582 | 3420 | ||||
8 | E | 2567 | 2451 | ||||
8 | E | 2566 | 2450 | ||||
9 | E | 1730 | 1652 | ||||
9 | E | 1729 | 1651 | ||||
10 | E | 1215 | 1160 | ||||
10 | E | 1215 | 1160 | ||||
11 | E | 1088 | 1039 | ||||
11 | E | 1088 | 1039 | ||||
12 | E | 657 | 627 | ||||
12 | E | 657 | 627 |
A | B | C |
---|---|---|
2.43428 | 0.58395 | 0.58395 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.936 |
N2 | 0.000 | 0.000 | 0.730 |
H3 | 0.000 | -1.175 | -1.241 |
H4 | -1.018 | 0.588 | -1.241 |
H5 | 1.018 | 0.588 | -1.241 |
H6 | 0.000 | 0.953 | 1.099 |
H7 | -0.826 | -0.477 | 1.099 |
H8 | 0.826 | -0.477 | 1.099 |
B1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.6658 | 1.2144 | 1.2144 | 1.2144 | 2.2473 | 2.2473 | 2.2473 | N2 | 1.6658 | 2.2950 | 2.2950 | 2.2950 | 1.0224 | 1.0224 | 1.0224 | H3 | 1.2144 | 2.2950 | 2.0358 | 2.0358 | 3.1637 | 2.5782 | 2.5782 | H4 | 1.2144 | 2.2950 | 2.0358 | 2.0358 | 2.5782 | 2.5782 | 3.1637 | H5 | 1.2144 | 2.2950 | 2.0358 | 2.0358 | 2.5782 | 3.1637 | 2.5782 | H6 | 2.2473 | 1.0224 | 3.1637 | 2.5782 | 2.5782 | 1.6513 | 1.6513 | H7 | 2.2473 | 1.0224 | 2.5782 | 2.5782 | 3.1637 | 1.6513 | 1.6513 | H8 | 2.2473 | 1.0224 | 2.5782 | 3.1637 | 2.5782 | 1.6513 | 1.6513 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H6 | 111.170 | B1 | N2 | H7 | 111.170 | |
B1 | N2 | H8 | 111.170 | N2 | B1 | H3 | 104.562 | |
N2 | B1 | H4 | 104.562 | N2 | B1 | H5 | 104.562 | |
H3 | B1 | H4 | 113.903 | H3 | B1 | H5 | 113.903 | |
H4 | B1 | H5 | 113.903 | H6 | N2 | H7 | 107.720 | |
H6 | N2 | H8 | 107.720 | H7 | N2 | H8 | 107.720 |