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 | -132.344083 |
Energy at 298.15K | -132.346021 |
HF Energy | -131.860017 |
Nuclear repulsion energy | 58.885057 |
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' | 3590 | 3590 | ||||
2 | A' | 3513 | 3513 | ||||
3 | A' | 2207 | 2207 | ||||
4 | A' | 1685 | 1685 | ||||
5 | A' | 1061 | 1061 | ||||
6 | A' | 721 | 721 | ||||
7 | A' | 475 | 475 | ||||
8 | A' | 323 | 323 | ||||
9 | A" | 3694 | 3694 | ||||
10 | A" | 1226 | 1226 | ||||
11 | A" | 599 | 599 | ||||
12 | A" | 297 | 297 |
A | B | C |
---|---|---|
10.04445 | 0.30510 | 0.29905 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.123 | 1.377 | 0.000 |
C2 | 0.000 | 0.163 | 0.000 |
N3 | -0.004 | -1.209 | 0.000 |
H4 | 0.130 | 2.440 | 0.000 |
H5 | -0.419 | -1.606 | 0.833 |
H6 | -0.419 | -1.606 | -0.833 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2201 | 2.5888 | 1.0635 | 3.1435 | 3.1435 | C2 | 1.2201 | 1.3717 | 2.2811 | 1.9991 | 1.9991 | N3 | 2.5888 | 1.3717 | 3.6516 | 1.0115 | 1.0115 | H4 | 1.0635 | 2.2811 | 3.6516 | 4.1670 | 4.1670 | H5 | 3.1435 | 1.9991 | 1.0115 | 4.1670 | 1.6661 | H6 | 3.1435 | 1.9991 | 1.0115 | 4.1670 | 1.6661 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 174.404 | C2 | C1 | H4 | 174.637 | |
C2 | N3 | H5 | 113.168 | C2 | N3 | H6 | 113.168 | |
H5 | N3 | H6 | 110.888 |