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 | -130.484690 |
Energy at 298.15K | -130.487121 |
HF Energy | -130.257284 |
Nuclear repulsion energy | 56.217043 |
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 | 3377 | 3002 | 0.00 | |||
2 | A1 | 2134 | 1897 | 32.30 | |||
3 | A1 | 1591 | 1414 | 0.25 | |||
4 | A1 | 940 | 835 | 0.52 | |||
5 | E | 3552 | 3158 | 0.55 | |||
5 | E | 3552 | 3158 | 0.55 | |||
6 | E | 1693 | 1505 | 4.43 | |||
6 | E | 1693 | 1505 | 4.43 | |||
7 | E | 1178 | 1047 | 1.11 | |||
7 | E | 1178 | 1047 | 1.11 | |||
8 | E | 349 | 311 | 0.43 | |||
8 | E | 349 | 311 | 0.43 |
A | B | C |
---|---|---|
5.17276 | 0.28272 | 0.28272 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.229 |
C2 | 0.000 | 0.000 | 0.279 |
N3 | 0.000 | 0.000 | 1.504 |
H4 | 0.000 | 1.038 | -1.608 |
H5 | 0.899 | -0.519 | -1.608 |
H6 | -0.899 | -0.519 | -1.608 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5080 | 2.7332 | 1.1051 | 1.1051 | 1.1051 | C2 | 1.5080 | 1.2252 | 2.1536 | 2.1536 | 2.1536 | N3 | 2.7332 | 1.2252 | 3.2806 | 3.2806 | 3.2806 | H4 | 1.1051 | 2.1536 | 3.2806 | 1.7982 | 1.7982 | H5 | 1.1051 | 2.1536 | 3.2806 | 1.7982 | 1.7982 | H6 | 1.1051 | 2.1536 | 3.2806 | 1.7982 | 1.7982 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | H4 | 110.043 | |
C2 | C1 | H5 | 110.043 | C2 | C1 | H6 | 110.043 | |
H4 | C1 | H5 | 108.894 | H4 | C1 | H6 | 108.894 | |
H5 | C1 | H6 | 108.894 |