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 | -132.507911 |
Energy at 298.15K | -132.510449 |
HF Energy | -131.968565 |
Nuclear repulsion energy | 58.261368 |
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 | 3075 | 2940 | ||||
2 | A1 | 2313 | 2211 | ||||
3 | A1 | 1434 | 1370 | ||||
4 | A1 | 922 | 882 | ||||
5 | E | 3161 | 3022 | ||||
5 | E | 3161 | 3022 | ||||
6 | E | 1494 | 1428 | ||||
6 | E | 1494 | 1428 | ||||
7 | E | 1072 | 1025 | ||||
7 | E | 1071 | 1024 | ||||
8 | E | 350 | 335 | ||||
8 | E | 350 | 335 |
A | B | C |
---|---|---|
5.30186 | 0.30486 | 0.30486 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.185 |
C2 | 0.000 | 0.000 | 0.281 |
N3 | 0.000 | 0.000 | 1.442 |
H4 | 0.000 | 1.025 | -1.555 |
H5 | 0.888 | -0.513 | -1.555 |
H6 | -0.888 | -0.513 | -1.555 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4658 | 2.6273 | 1.0901 | 1.0901 | 1.0901 | C2 | 1.4658 | 1.1615 | 2.1025 | 2.1025 | 2.1025 | N3 | 2.6273 | 1.1615 | 3.1675 | 3.1675 | 3.1675 | H4 | 1.0901 | 2.1025 | 3.1675 | 1.7762 | 1.7762 | H5 | 1.0901 | 2.1025 | 3.1675 | 1.7762 | 1.7762 | H6 | 1.0901 | 2.1025 | 3.1675 | 1.7762 | 1.7762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | H4 | 109.819 | |
C2 | C1 | H5 | 109.819 | C2 | C1 | H6 | 109.819 | |
H4 | C1 | H5 | 109.121 | H4 | C1 | H6 | 109.121 | |
H5 | C1 | H6 | 109.121 |