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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -131.988167 |
Energy at 298.15K | -131.992060 |
HF Energy | -131.720247 |
Nuclear repulsion energy | 63.241536 |
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' | 3189 | 3189 | ||||
2 | A' | 3096 | 3096 | ||||
3 | A' | 3072 | 3072 | ||||
4 | A' | 1617 | 1617 | ||||
5 | A' | 1561 | 1561 | ||||
6 | A' | 1469 | 1469 | ||||
7 | A' | 1313 | 1313 | ||||
8 | A' | 1085 | 1085 | ||||
9 | A' | 903 | 903 | ||||
10 | A' | 437 | 437 | ||||
11 | A" | 3168 | 3168 | ||||
12 | A" | 1588 | 1588 | ||||
13 | A" | 1133 | 1133 | ||||
14 | A" | 780 | 780 | ||||
15 | A" | 184 | 184 |
A | B | C |
---|---|---|
1.85842 | 0.33748 | 0.30196 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.492 | 0.000 |
C2 | -0.862 | -0.773 | 0.000 |
N3 | 1.276 | 0.496 | 0.000 |
H4 | -0.543 | 1.444 | 0.000 |
H5 | -0.217 | -1.655 | 0.000 |
H6 | -1.499 | -0.788 | 0.890 |
H7 | -1.499 | -0.788 | -0.890 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5310 | 1.2762 | 1.0959 | 2.1578 | 2.1630 | 2.1630 | C2 | 1.5310 | 2.4865 | 2.2397 | 1.0927 | 1.0946 | 1.0946 | N3 | 1.2762 | 2.4865 | 2.0517 | 2.6181 | 3.1848 | 3.1848 | H4 | 1.0959 | 2.2397 | 2.0517 | 3.1158 | 2.5862 | 2.5862 | H5 | 2.1578 | 1.0927 | 2.6181 | 3.1158 | 1.7851 | 1.7851 | H6 | 2.1630 | 1.0946 | 3.1848 | 2.5862 | 1.7851 | 1.7805 | H7 | 2.1630 | 1.0946 | 3.1848 | 2.5862 | 1.7851 | 1.7805 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.527 | C1 | C2 | H6 | 109.827 | |
C1 | C2 | H7 | 109.827 | C2 | C1 | N3 | 124.441 | |
C2 | C1 | H4 | 116.008 | N3 | C1 | H4 | 119.551 | |
H5 | C2 | H6 | 109.400 | H5 | C2 | H7 | 109.400 | |
H6 | C2 | H7 | 108.844 |