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 | -186.517225 |
Energy at 298.15K | |
HF Energy | -185.742219 |
Nuclear repulsion energy | 88.789699 |
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 | 3404 | 3313 | ||||
2 | Ag | 2001 | 1947 | ||||
3 | Ag | 1158 | 1127 | ||||
4 | Ag | 893 | 870 | ||||
5 | Ag | 340 | 331 | ||||
6 | Au | 928 | 903 | ||||
7 | Au | 242 | 236 | ||||
8 | Bg | 692 | 673 | ||||
9 | Bu | 3405 | 3313 | ||||
10 | Bu | 1668 | 1623 | ||||
11 | Bu | 1112 | 1082 | ||||
12 | Bu | 279 | 271 |
A | B | C |
---|---|---|
7.91881 | 0.14138 | 0.13890 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.310 | -0.584 | 0.000 |
C2 | -0.310 | 0.584 | 0.000 |
N3 | 0.310 | -1.842 | 0.000 |
N4 | -0.310 | 1.842 | 0.000 |
H5 | 1.263 | -2.219 | 0.000 |
H6 | -1.263 | 2.219 | 0.000 |
C1 | C2 | N3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3213 | 1.2587 | 2.5038 | 1.8932 | 3.2139 | C2 | 1.3213 | 2.5038 | 1.2587 | 3.2139 | 1.8932 | N3 | 1.2587 | 2.5038 | 3.7364 | 1.0248 | 4.3555 | N4 | 2.5038 | 1.2587 | 3.7364 | 4.3555 | 1.0248 | H5 | 1.8932 | 3.2139 | 1.0248 | 4.3555 | 5.1069 | H6 | 3.2139 | 1.8932 | 4.3555 | 1.0248 | 5.1069 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 152.052 | C1 | N3 | H5 | 111.592 | |
C2 | C1 | N3 | 152.052 | C2 | N4 | H6 | 111.592 |