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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -132.522134 |
Energy at 298.15K | -132.524268 |
HF Energy | -131.903805 |
Nuclear repulsion energy | 59.386906 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3557 | 3428 | ||||
2 | A' | 3490 | 3364 | ||||
3 | A' | 2215 | 2135 | ||||
4 | A' | 1655 | 1595 | ||||
5 | A' | 1065 | 1026 | ||||
6 | A' | 685 | 660 | ||||
7 | A' | 497 | 479 | ||||
8 | A' | 404 | 389 | ||||
9 | A" | 3637 | 3505 | ||||
10 | A" | 1213 | 1169 | ||||
11 | A" | 665 | 641 | ||||
12 | A" | 349 | 337 |
A | B | C |
---|---|---|
10.11165 | 0.31074 | 0.30452 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.070 | 1.366 | 0.000 |
C2 | 0.000 | 0.161 | 0.000 |
N3 | 0.144 | -1.190 | 0.000 |
H4 | -0.128 | 2.421 | 0.000 |
H5 | -0.229 | -1.627 | 0.830 |
H6 | -0.229 | -1.627 | -0.830 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2072 | 2.5658 | 1.0559 | 3.1103 | 3.1103 | C2 | 1.2072 | 1.3594 | 2.2631 | 1.9845 | 1.9845 | N3 | 2.5658 | 1.3594 | 3.6214 | 1.0087 | 1.0087 | H4 | 1.0559 | 2.2631 | 3.6214 | 4.1331 | 4.1331 | H5 | 3.1103 | 1.9845 | 1.0087 | 4.1331 | 1.6591 | H6 | 3.1103 | 1.9845 | 1.0087 | 4.1331 | 1.6591 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 177.261 | C2 | C1 | H4 | 179.822 | |
C2 | N3 | H5 | 113.036 | C2 | N3 | H6 | 113.036 | |
H5 | N3 | H6 | 110.657 |