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 | -186.556408 |
Energy at 298.15K | |
HF Energy | -185.743654 |
Nuclear repulsion energy | 89.399231 |
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 | 3421 | 3274 | ||||
2 | Ag | 2135 | 2043 | ||||
3 | Ag | 1179 | 1128 | ||||
4 | Ag | 920 | 880 | ||||
5 | Ag | 283 | 271 | ||||
6 | Au | 953 | 912 | ||||
7 | Au | 257 | 246 | ||||
8 | Bg | 670 | 641 | ||||
9 | Bu | 3422 | 3274 | ||||
10 | Bu | 1710 | 1636 | ||||
11 | Bu | 1155 | 1106 | ||||
12 | Bu | 287 | 274 |
A | B | C |
---|---|---|
9.11484 | 0.14182 | 0.13965 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.238 | -0.603 | 0.000 |
C2 | -0.238 | 0.603 | 0.000 |
N3 | 0.238 | -1.853 | 0.000 |
N4 | -0.238 | 1.853 | 0.000 |
H5 | 1.190 | -2.225 | 0.000 |
H6 | -1.190 | 2.225 | 0.000 |
C1 | C2 | N3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2971 | 1.2502 | 2.5023 | 1.8800 | 3.1680 | C2 | 1.2971 | 2.5023 | 1.2502 | 3.1680 | 1.8800 | N3 | 1.2502 | 2.5023 | 3.7372 | 1.0215 | 4.3208 | N4 | 2.5023 | 1.2502 | 3.7372 | 4.3208 | 1.0215 | H5 | 1.8800 | 3.1680 | 1.0215 | 4.3208 | 5.0457 | H6 | 3.1680 | 1.8800 | 4.3208 | 1.0215 | 5.0457 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 158.438 | C1 | N3 | H5 | 111.305 | |
C2 | C1 | N3 | 158.438 | C2 | N4 | H6 | 111.305 |