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 | -186.370331 |
Energy at 298.15K | |
HF Energy | -185.697487 |
Nuclear repulsion energy | 87.884424 |
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 | 3394 | 3310 | ||||
2 | Ag | 1942 | 1894 | ||||
3 | Ag | 1156 | 1128 | ||||
4 | Ag | 882 | 860 | ||||
5 | Ag | 363 | 354 | ||||
6 | Au | 913 | 890 | ||||
7 | Au | 234 | 228 | ||||
8 | Bg | 708 | 690 | ||||
9 | Bu | 3394 | 3310 | ||||
10 | Bu | 1657 | 1616 | ||||
11 | Bu | 1100 | 1073 | ||||
12 | Bu | 274 | 267 |
A | B | C |
---|---|---|
7.01027 | 0.13963 | 0.13690 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.179 | -0.650 | 0.000 |
C2 | -0.179 | 0.650 | 0.000 |
N3 | -0.179 | -1.870 | 0.000 |
N4 | 0.179 | 1.870 | 0.000 |
H5 | 0.640 | -2.498 | 0.000 |
H6 | -0.640 | 2.498 | 0.000 |
C1 | C2 | N3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3496 | 1.2710 | 2.5202 | 1.9036 | 3.2529 | C2 | 1.3496 | 2.5202 | 1.2710 | 3.2529 | 1.9036 | N3 | 1.2710 | 2.5202 | 3.7567 | 1.0323 | 4.3915 | N4 | 2.5202 | 1.2710 | 3.7567 | 4.3915 | 1.0323 | H5 | 1.9036 | 3.2529 | 1.0323 | 4.3915 | 5.1564 | H6 | 3.2529 | 1.9036 | 4.3915 | 1.0323 | 5.1564 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 148.168 | C1 | N3 | H5 | 111.049 | |
C2 | C1 | N3 | 148.168 | C2 | N4 | H6 | 111.049 |