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 | -132.322773 |
Energy at 298.15K | -132.324788 |
HF Energy | -131.857819 |
Nuclear repulsion energy | 58.425442 |
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' | 3510 | 3394 | ||||
2 | A' | 3484 | 3368 | ||||
3 | A' | 2168 | 2096 | ||||
4 | A' | 1633 | 1579 | ||||
5 | A' | 1045 | 1010 | ||||
6 | A' | 801 | 775 | ||||
7 | A' | 486 | 470 | ||||
8 | A' | 320 | 309 | ||||
9 | A" | 3602 | 3483 | ||||
10 | A" | 1228 | 1187 | ||||
11 | A" | 618 | 597 | ||||
12 | A" | 319 | 308 |
A | B | C |
---|---|---|
9.57014 | 0.30065 | 0.29543 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.019 | 1.390 | 0.000 |
C2 | 0.000 | 0.158 | 0.000 |
N3 | 0.120 | -1.218 | 0.000 |
H4 | -0.057 | 2.466 | 0.000 |
H5 | -0.335 | -1.615 | 0.826 |
H6 | -0.335 | -1.615 | -0.826 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2323 | 2.6122 | 1.0763 | 3.1327 | 3.1327 | C2 | 1.2323 | 1.3816 | 2.3085 | 1.9845 | 1.9845 | N3 | 2.6122 | 1.3816 | 3.6884 | 1.0231 | 1.0231 | H4 | 1.0763 | 2.3085 | 3.6884 | 4.1729 | 4.1729 | H5 | 3.1327 | 1.9845 | 1.0231 | 4.1729 | 1.6529 | H6 | 3.1327 | 1.9845 | 1.0231 | 4.1729 | 1.6529 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 175.901 | C2 | C1 | H4 | 178.865 | |
C2 | N3 | H5 | 110.346 | C2 | N3 | H6 | 110.346 | |
H5 | N3 | H6 | 107.757 |