Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -188.710319 |
Energy at 298.15K | -188.717679 |
HF Energy | -188.063120 |
Nuclear repulsion energy | 119.089230 |
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 | 3156 | 3013 | ||||
2 | Ag | 3054 | 2916 | ||||
3 | Ag | 1582 | 1510 | ||||
4 | Ag | 1511 | 1443 | ||||
5 | Ag | 1444 | 1379 | ||||
6 | Ag | 1225 | 1170 | ||||
7 | Ag | 941 | 899 | ||||
8 | Ag | 598 | 571 | ||||
9 | Au | 3147 | 3004 | ||||
10 | Au | 1519 | 1450 | ||||
11 | Au | 1151 | 1099 | ||||
12 | Au | 288 | 275 | ||||
13 | Au | 143 | 137 | ||||
14 | Bg | 3147 | 3004 | ||||
15 | Bg | 1518 | 1450 | ||||
16 | Bg | 1053 | 1006 | ||||
17 | Bg | 210 | 201 | ||||
18 | Bu | 3155 | 3012 | ||||
19 | Bu | 3054 | 2916 | ||||
20 | Bu | 1523 | 1454 | ||||
21 | Bu | 1447 | 1382 | ||||
22 | Bu | 1157 | 1104 | ||||
23 | Bu | 1039 | 992 | ||||
24 | Bu | 354 | 338 |
A | B | C |
---|---|---|
1.34703 | 0.14734 | 0.13981 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.384 | 0.503 | 0.000 |
N2 | -0.384 | -0.503 | 0.000 |
C3 | -0.384 | 1.762 | 0.000 |
C4 | 0.384 | -1.762 | 0.000 |
H5 | -1.466 | 1.581 | 0.000 |
H6 | 1.466 | -1.581 | 0.000 |
H7 | -0.086 | 2.334 | 0.887 |
H8 | -0.086 | 2.334 | -0.887 |
H9 | 0.086 | -2.334 | 0.887 |
H10 | 0.086 | -2.334 | -0.887 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2647 | 1.4744 | 2.2643 | 2.1411 | 2.3479 | 2.0889 | 2.0889 | 2.9875 | 2.9875 | N2 | 1.2647 | 2.2643 | 1.4744 | 2.3479 | 2.1411 | 2.9875 | 2.9875 | 2.0889 | 2.0889 | C3 | 1.4744 | 2.2643 | 3.6058 | 1.0974 | 3.8201 | 1.0974 | 1.0974 | 4.2173 | 4.2173 | C4 | 2.2643 | 1.4744 | 3.6058 | 3.8201 | 1.0974 | 4.2173 | 4.2173 | 1.0974 | 1.0974 | H5 | 2.1411 | 2.3479 | 1.0974 | 3.8201 | 4.3120 | 1.8057 | 1.8057 | 4.3041 | 4.3041 | H6 | 2.3479 | 2.1411 | 3.8201 | 1.0974 | 4.3120 | 4.3041 | 4.3041 | 1.8057 | 1.8057 | H7 | 2.0889 | 2.9875 | 1.0974 | 4.2173 | 1.8057 | 4.3041 | 1.7747 | 4.6721 | 4.9978 | H8 | 2.0889 | 2.9875 | 1.0974 | 4.2173 | 1.8057 | 4.3041 | 1.7747 | 4.9978 | 4.6721 | H9 | 2.9875 | 2.0889 | 4.2173 | 1.0974 | 4.3041 | 1.8057 | 4.6721 | 4.9978 | 1.7747 | H10 | 2.9875 | 2.0889 | 4.2173 | 1.0974 | 4.3041 | 1.8057 | 4.9978 | 4.6721 | 1.7747 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 111.281 | N1 | C3 | H5 | 111.882 | |
N1 | C3 | H7 | 107.728 | N1 | C3 | H8 | 107.728 | |
N2 | N1 | C3 | 111.281 | N2 | C4 | H6 | 111.882 | |
N2 | C4 | H9 | 107.728 | N2 | C4 | H10 | 107.728 | |
H5 | C3 | H7 | 110.714 | H5 | C3 | H8 | 110.714 | |
H6 | C4 | H9 | 110.714 | H6 | C4 | H10 | 110.714 | |
H7 | C3 | H8 | 107.917 | H9 | C4 | H10 | 107.917 |