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 | -132.326373 |
Energy at 298.15K | -132.328391 |
HF Energy | -131.868372 |
Nuclear repulsion energy | 58.712776 |
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' | 3551 | 3425 | 14.19 | |||
2 | A' | 3484 | 3360 | 78.42 | |||
3 | A' | 2241 | 2162 | 94.06 | |||
4 | A' | 1647 | 1589 | 24.09 | |||
5 | A' | 1058 | 1021 | 12.32 | |||
6 | A' | 703 | 678 | 177.96 | |||
7 | A' | 489 | 472 | 90.35 | |||
8 | A' | 350 | 338 | 8.31 | |||
9 | A" | 3646 | 3516 | 30.51 | |||
10 | A" | 1220 | 1177 | 1.27 | |||
11 | A" | 614 | 592 | 43.70 | |||
12 | A" | 317 | 306 | 3.59 |
A | B | C |
---|---|---|
9.91861 | 0.30349 | 0.29760 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.024 | 1.384 | 0.000 |
C2 | 0.000 | 0.162 | 0.000 |
N3 | 0.111 | -1.209 | 0.000 |
H4 | -0.056 | 2.457 | 0.000 |
H5 | -0.288 | -1.633 | 0.833 |
H6 | -0.288 | -1.633 | -0.833 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2218 | 2.5962 | 1.0737 | 3.1411 | 3.1411 | C2 | 1.2218 | 1.3756 | 2.2955 | 2.0003 | 2.0003 | N3 | 2.5962 | 1.3756 | 3.6698 | 1.0166 | 1.0166 | H4 | 1.0737 | 2.2955 | 3.6698 | 4.1807 | 4.1807 | H5 | 3.1411 | 2.0003 | 1.0166 | 4.1807 | 1.6663 | H6 | 3.1411 | 2.0003 | 1.0166 | 4.1807 | 1.6663 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.492 | C2 | C1 | H4 | 179.366 | |
C2 | N3 | H5 | 112.604 | C2 | N3 | H6 | 112.604 | |
H5 | N3 | H6 | 110.067 |