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 | -82.380513 |
Energy at 298.15K | -82.387386 |
HF Energy | -82.165218 |
Nuclear repulsion energy | 39.888004 |
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 | 3361 | 3290 | ||||
2 | A1 | 2455 | 2403 | ||||
3 | A1 | 1405 | 1375 | ||||
4 | A1 | 1207 | 1182 | ||||
5 | A1 | 674 | 660 | ||||
6 | A2 | 257 | 252 | ||||
7 | E | 3475 | 3401 | ||||
7 | E | 3475 | 3401 | ||||
8 | E | 2528 | 2474 | ||||
8 | E | 2528 | 2474 | ||||
9 | E | 1762 | 1724 | ||||
9 | E | 1761 | 1724 | ||||
10 | E | 1211 | 1185 | ||||
10 | E | 1211 | 1185 | ||||
11 | E | 1099 | 1076 | ||||
11 | E | 1099 | 1076 | ||||
12 | E | 676 | 662 | ||||
12 | E | 676 | 662 |
A | B | C |
---|---|---|
2.38610 | 0.56509 | 0.56509 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.953 |
N2 | 0.000 | 0.000 | 0.751 |
H3 | 0.000 | -1.182 | -1.259 |
H4 | -1.024 | 0.591 | -1.259 |
H5 | 1.024 | 0.591 | -1.259 |
H6 | 0.000 | 0.969 | 1.096 |
H7 | -0.839 | -0.484 | 1.096 |
H8 | 0.839 | -0.484 | 1.096 |
B1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7033 | 1.2214 | 1.2214 | 1.2214 | 2.2663 | 2.2663 | 2.2663 | N2 | 1.7033 | 2.3316 | 2.3316 | 2.3316 | 1.0286 | 1.0286 | 1.0286 | H3 | 1.2214 | 2.3316 | 2.0480 | 2.0480 | 3.1897 | 2.5956 | 2.5956 | H4 | 1.2214 | 2.3316 | 2.0480 | 2.0480 | 2.5956 | 2.5956 | 3.1897 | H5 | 1.2214 | 2.3316 | 2.0480 | 2.0480 | 2.5956 | 3.1897 | 2.5956 | H6 | 2.2663 | 1.0286 | 3.1897 | 2.5956 | 2.5956 | 1.6781 | 1.6781 | H7 | 2.2663 | 1.0286 | 2.5956 | 2.5956 | 3.1897 | 1.6781 | 1.6781 | H8 | 2.2663 | 1.0286 | 2.5956 | 3.1897 | 2.5956 | 1.6781 | 1.6781 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H6 | 109.623 | B1 | N2 | H7 | 109.623 | |
B1 | N2 | H8 | 109.623 | N2 | B1 | H3 | 104.523 | |
N2 | B1 | H4 | 104.523 | N2 | B1 | H5 | 104.523 | |
H3 | B1 | H4 | 113.934 | H3 | B1 | H5 | 113.934 | |
H4 | B1 | H5 | 113.934 | H6 | N2 | H7 | 109.319 | |
H6 | N2 | H8 | 109.319 | H7 | N2 | H8 | 109.319 |