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 | -132.526547 |
Energy at 298.15K | -132.528678 |
HF Energy | -131.900240 |
Nuclear repulsion energy | 59.295997 |
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' | 3564 | 3564 | ||||
2 | A' | 3479 | 3479 | ||||
3 | A' | 2204 | 2204 | ||||
4 | A' | 1651 | 1651 | ||||
5 | A' | 1065 | 1065 | ||||
6 | A' | 675 | 675 | ||||
7 | A' | 503 | 503 | ||||
8 | A' | 406 | 406 | ||||
9 | A" | 3657 | 3657 | ||||
10 | A" | 1210 | 1210 | ||||
11 | A" | 668 | 668 | ||||
12 | A" | 347 | 347 |
A | B | C |
---|---|---|
10.14597 | 0.30983 | 0.30354 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.034 | 1.370 | 0.000 |
C2 | 0.000 | 0.161 | 0.000 |
N3 | 0.113 | -1.194 | 0.000 |
H4 | -0.064 | 2.431 | 0.000 |
H5 | -0.261 | -1.628 | 0.832 |
H6 | -0.261 | -1.628 | -0.832 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2092 | 2.5683 | 1.0620 | 3.1194 | 3.1194 | C2 | 1.2092 | 1.3601 | 2.2711 | 1.9902 | 1.9902 | N3 | 2.5683 | 1.3601 | 3.6299 | 1.0096 | 1.0096 | H4 | 1.0620 | 2.2711 | 3.6299 | 4.1485 | 4.1485 | H5 | 3.1194 | 1.9902 | 1.0096 | 4.1485 | 1.6633 | H6 | 3.1194 | 1.9902 | 1.0096 | 4.1485 | 1.6633 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.862 | C2 | C1 | H4 | 179.965 | |
C2 | N3 | H5 | 113.428 | C2 | N3 | H6 | 113.428 | |
H5 | N3 | H6 | 110.924 |