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 | -132.458867 |
Energy at 298.15K | -132.460984 |
HF Energy | -131.900862 |
Nuclear repulsion energy | 59.152645 |
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' | 3541 | 3359 | ||||
2 | A' | 3481 | 3302 | ||||
3 | A' | 2203 | 2090 | ||||
4 | A' | 1647 | 1563 | ||||
5 | A' | 1054 | 1000 | ||||
6 | A' | 722 | 685 | ||||
7 | A' | 496 | 470 | ||||
8 | A' | 386 | 366 | ||||
9 | A" | 3630 | 3443 | ||||
10 | A" | 1223 | 1160 | ||||
11 | A" | 650 | 616 | ||||
12 | A" | 344 | 326 |
A | B | C |
---|---|---|
9.99456 | 0.30810 | 0.30217 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.032 | 1.373 | 0.000 |
C2 | 0.000 | 0.162 | 0.000 |
N3 | 0.118 | -1.201 | 0.000 |
H4 | -0.067 | 2.434 | 0.000 |
H5 | -0.284 | -1.619 | 0.827 |
H6 | -0.284 | -1.619 | -0.827 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2114 | 2.5777 | 1.0616 | 3.1146 | 3.1146 | C2 | 1.2114 | 1.3675 | 2.2729 | 1.9843 | 1.9843 | N3 | 2.5777 | 1.3675 | 3.6390 | 1.0105 | 1.0105 | H4 | 1.0616 | 2.2729 | 3.6390 | 4.1424 | 4.1424 | H5 | 3.1146 | 1.9843 | 1.0105 | 4.1424 | 1.6550 | H6 | 3.1146 | 1.9843 | 1.0105 | 4.1424 | 1.6550 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.561 | C2 | C1 | H4 | 179.625 | |
C2 | N3 | H5 | 112.246 | C2 | N3 | H6 | 112.246 | |
H5 | N3 | H6 | 109.938 |