Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -186.502754 |
Energy at 298.15K | |
HF Energy | -185.739471 |
Nuclear repulsion energy | 88.827443 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3408 | 3303 | ||||
2 | Ag | 2016 | 1954 | ||||
3 | Ag | 1163 | 1127 | ||||
4 | Ag | 894 | 866 | ||||
5 | Ag | 316 | 306 | ||||
6 | Au | 936 | 907 | ||||
7 | Au | 244 | 236 | ||||
8 | Bg | 691 | 670 | ||||
9 | Bu | 3409 | 3304 | ||||
10 | Bu | 1673 | 1621 | ||||
11 | Bu | 1119 | 1085 | ||||
12 | Bu | 282 | 274 |
A | B | C |
---|---|---|
7.96650 | 0.14139 | 0.13892 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.304 | -0.585 | 0.000 |
C2 | -0.304 | 0.585 | 0.000 |
N3 | 0.304 | -1.844 | 0.000 |
N4 | -0.304 | 1.844 | 0.000 |
H5 | 1.260 | -2.213 | 0.000 |
H6 | -1.260 | 2.213 | 0.000 |
C1 | C2 | N3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3193 | 1.2587 | 2.5045 | 1.8873 | 3.2055 | C2 | 1.3193 | 2.5045 | 1.2587 | 3.2055 | 1.8873 | N3 | 1.2587 | 2.5045 | 3.7381 | 1.0243 | 4.3479 | N4 | 2.5045 | 1.2587 | 3.7381 | 4.3479 | 1.0243 | H5 | 1.8873 | 3.2055 | 1.0243 | 4.3479 | 5.0926 | H6 | 3.2055 | 1.8873 | 4.3479 | 1.0243 | 5.0926 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 152.564 | C1 | N3 | H5 | 111.103 | |
C2 | C1 | N3 | 152.564 | C2 | N4 | H6 | 111.103 |