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 | -186.395567 |
Energy at 298.15K | |
HF Energy | -185.730516 |
Nuclear repulsion energy | 88.976286 |
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 | 3415 | 3289 | ||||
2 | Ag | 1996 | 1923 | ||||
3 | Ag | 1178 | 1135 | ||||
4 | Ag | 911 | 878 | ||||
5 | Ag | 385 | 371 | ||||
6 | Au | 935 | 901 | ||||
7 | Au | 216 | 208 | ||||
8 | Bg | 700 | 675 | ||||
9 | Bu | 3415 | 3290 | ||||
10 | Bu | 1699 | 1636 | ||||
11 | Bu | 1134 | 1092 | ||||
12 | Bu | 282 | 272 |
A | B | C |
---|---|---|
7.43971 | 0.14276 | 0.14007 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.333 | -0.573 | 0.000 |
C2 | -0.333 | 0.573 | 0.000 |
N3 | 0.333 | -1.829 | 0.000 |
N4 | -0.333 | 1.829 | 0.000 |
H5 | 1.291 | -2.194 | 0.000 |
H6 | -1.291 | 2.194 | 0.000 |
C1 | C2 | N3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3253 | 1.2557 | 2.4922 | 1.8828 | 3.2081 | C2 | 1.3253 | 2.4922 | 1.2557 | 3.2081 | 1.8828 | N3 | 1.2557 | 2.4922 | 3.7174 | 1.0253 | 4.3378 | N4 | 2.4922 | 1.2557 | 3.7174 | 4.3378 | 1.0253 | H5 | 1.8828 | 3.2081 | 1.0253 | 4.3378 | 5.0909 | H6 | 3.2081 | 1.8828 | 4.3378 | 1.0253 | 5.0909 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 149.833 | C1 | N3 | H5 | 110.862 | |
C2 | C1 | N3 | 149.833 | C2 | N4 | H6 | 110.862 |