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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -186.381520 |
Energy at 298.15K | |
HF Energy | -185.758048 |
Nuclear repulsion energy | 90.844589 |
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' | 3226 | 3119 | ||||
2 | A' | 3096 | 2993 | ||||
3 | A' | 2133 | 2062 | ||||
4 | A' | 1644 | 1590 | ||||
5 | A' | 1475 | 1426 | ||||
6 | A' | 1215 | 1175 | ||||
7 | A' | 917 | 886 | ||||
8 | A' | 601 | 581 | ||||
9 | A' | 240 | 233 | ||||
10 | A" | 1059 | 1024 | ||||
11 | A" | 765 | 739 | ||||
12 | A" | 346 | 334 |
A | B | C |
---|---|---|
1.98540 | 0.17761 | 0.16303 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.091 | -1.556 | 0.000 |
N2 | -0.657 | -0.496 | 0.000 |
C3 | 0.000 | 0.708 | 0.000 |
N4 | 0.466 | 1.804 | 0.000 |
H5 | -0.414 | -2.533 | 0.000 |
H6 | 1.196 | -1.533 | 0.000 |
C1 | N2 | C3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2976 | 2.2665 | 3.3808 | 1.0996 | 1.1053 | N2 | 1.2976 | 1.3717 | 2.5592 | 2.0515 | 2.1234 | C3 | 2.2665 | 1.3717 | 1.1905 | 3.2677 | 2.5406 | N4 | 3.3808 | 2.5592 | 1.1905 | 4.4251 | 3.4155 | H5 | 1.0996 | 2.0515 | 3.2677 | 4.4251 | 1.8954 | H6 | 1.1053 | 2.1234 | 2.5406 | 3.4155 | 1.8954 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 116.203 | N2 | C1 | H5 | 117.464 | |
N2 | C1 | H6 | 123.988 | N2 | C3 | N4 | 174.470 | |
H5 | C1 | H6 | 118.548 |