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 | -132.400352 |
Energy at 298.15K | -132.402896 |
HF Energy | -131.934062 |
Nuclear repulsion energy | 57.606213 |
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 | 3072 | 3007 | ||||
2 | A1 | 2289 | 2241 | ||||
3 | A1 | 1402 | 1372 | ||||
4 | A1 | 927 | 908 | ||||
5 | E | 3168 | 3101 | ||||
5 | E | 3168 | 3101 | ||||
6 | E | 1469 | 1438 | ||||
6 | E | 1469 | 1438 | ||||
7 | E | 1051 | 1029 | ||||
7 | E | 1051 | 1029 | ||||
8 | E | 358 | 350 | ||||
8 | E | 357 | 350 |
A | B | C |
---|---|---|
5.17591 | 0.29839 | 0.29839 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.197 |
C2 | 0.000 | 0.000 | 0.282 |
N3 | 0.000 | 0.000 | 1.458 |
H4 | 0.000 | 1.038 | -1.572 |
H5 | 0.899 | -0.519 | -1.572 |
H6 | -0.899 | -0.519 | -1.572 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4786 | 2.6555 | 1.1035 | 1.1035 | 1.1035 | C2 | 1.4786 | 1.1768 | 2.1243 | 2.1243 | 2.1243 | N3 | 2.6555 | 1.1768 | 3.2031 | 3.2031 | 3.2031 | H4 | 1.1035 | 2.1243 | 3.2031 | 1.7977 | 1.7977 | H5 | 1.1035 | 2.1243 | 3.2031 | 1.7977 | 1.7977 | H6 | 1.1035 | 2.1243 | 3.2031 | 1.7977 | 1.7977 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | H4 | 109.857 | |
C2 | C1 | H5 | 109.857 | C2 | C1 | H6 | 109.857 | |
H4 | C1 | H5 | 109.083 | H4 | C1 | H6 | 109.083 | |
H5 | C1 | H6 | 109.083 |