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 | -186.322213 |
Energy at 298.15K | |
HF Energy | -185.684208 |
Nuclear repulsion energy | 87.884207 |
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 | 3397 | 3284 | ||||
2 | Ag | 1949 | 1884 | ||||
3 | Ag | 1165 | 1127 | ||||
4 | Ag | 888 | 859 | ||||
5 | Ag | 361 | 349 | ||||
6 | Au | 918 | 888 | ||||
7 | Au | 236 | 228 | ||||
8 | Bg | 715 | 691 | ||||
9 | Bu | 3398 | 3285 | ||||
10 | Bu | 1675 | 1619 | ||||
11 | Bu | 1108 | 1072 | ||||
12 | Bu | 286 | 276 |
A | B | C |
---|---|---|
6.73558 | 0.14007 | 0.13721 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.184 | -0.651 | 0.000 |
C2 | -0.184 | 0.651 | 0.000 |
N3 | -0.184 | -1.867 | 0.000 |
N4 | 0.184 | 1.867 | 0.000 |
H5 | 0.645 | -2.487 | 0.000 |
H6 | -0.645 | 2.487 | 0.000 |
C1 | C2 | N3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3529 | 1.2709 | 2.5178 | 1.8930 | 3.2456 | C2 | 1.3529 | 2.5178 | 1.2709 | 3.2456 | 1.8930 | N3 | 1.2709 | 2.5178 | 3.7521 | 1.0357 | 4.3782 | N4 | 2.5178 | 1.2709 | 3.7521 | 4.3782 | 1.0357 | H5 | 1.8930 | 3.2456 | 1.0357 | 4.3782 | 5.1385 | H6 | 3.2456 | 1.8930 | 4.3782 | 1.0357 | 5.1385 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 147.298 | C1 | N3 | H5 | 109.898 | |
C2 | C1 | N3 | 147.298 | C2 | N4 | H6 | 109.898 |