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 | -186.634535 |
Energy at 298.15K | |
HF Energy | -185.820373 |
Nuclear repulsion energy | 92.173834 |
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' | 3215 | 3215 | ||||
2 | A' | 3093 | 3093 | ||||
3 | A' | 2255 | 2255 | ||||
4 | A' | 1668 | 1668 | ||||
5 | A' | 1501 | 1501 | ||||
6 | A' | 1234 | 1234 | ||||
7 | A' | 934 | 934 | ||||
8 | A' | 631 | 631 | ||||
9 | A' | 252 | 252 | ||||
10 | A" | 1087 | 1087 | ||||
11 | A" | 772 | 772 | ||||
12 | A" | 372 | 372 |
A | B | C |
---|---|---|
2.06707 | 0.18206 | 0.16732 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.084 | -1.542 | 0.000 |
N2 | -0.643 | -0.486 | 0.000 |
C3 | 0.000 | 0.708 | 0.000 |
N4 | 0.464 | 1.775 | 0.000 |
H5 | -0.421 | -2.499 | 0.000 |
H6 | 1.171 | -1.522 | 0.000 |
C1 | N2 | C3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2817 | 2.2511 | 3.3391 | 1.0819 | 1.0872 | N2 | 1.2817 | 1.3557 | 2.5177 | 2.0248 | 2.0886 | C3 | 2.2511 | 1.3557 | 1.1642 | 3.2339 | 2.5184 | N4 | 3.3391 | 2.5177 | 1.1642 | 4.3648 | 3.3725 | H5 | 1.0819 | 2.0248 | 3.2339 | 4.3648 | 1.8678 | H6 | 1.0872 | 2.0886 | 2.5184 | 3.3725 | 1.8678 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 117.170 | N2 | C1 | H5 | 117.639 | |
N2 | C1 | H6 | 123.482 | N2 | C3 | N4 | 175.177 | |
H5 | C1 | H6 | 118.879 |