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 | -189.197390 |
Energy at 298.15K | -189.204825 |
HF Energy | -188.932257 |
Nuclear repulsion energy | 120.314606 |
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 | 3137 | 2999 | 0.00 | |||
2 | Ag | 3049 | 2914 | 0.00 | |||
3 | Ag | 1635 | 1563 | 0.00 | |||
4 | Ag | 1487 | 1421 | 0.00 | |||
5 | Ag | 1419 | 1356 | 0.00 | |||
6 | Ag | 1220 | 1167 | 0.00 | |||
7 | Ag | 934 | 892 | 0.00 | |||
8 | Ag | 601 | 575 | 0.00 | |||
9 | Au | 3127 | 2989 | 22.88 | |||
10 | Au | 1492 | 1426 | 14.40 | |||
11 | Au | 1145 | 1095 | 1.69 | |||
12 | Au | 292 | 279 | 6.00 | |||
13 | Au | 158 | 151 | 1.79 | |||
14 | Bg | 3127 | 2989 | 0.00 | |||
15 | Bg | 1491 | 1426 | 0.00 | |||
16 | Bg | 1049 | 1003 | 0.00 | |||
17 | Bg | 221 | 212 | 0.00 | |||
18 | Bu | 3137 | 2998 | 31.01 | |||
19 | Bu | 3048 | 2913 | 48.18 | |||
20 | Bu | 1495 | 1429 | 29.11 | |||
21 | Bu | 1423 | 1360 | 2.13 | |||
22 | Bu | 1146 | 1096 | 1.97 | |||
23 | Bu | 1035 | 989 | 7.70 | |||
24 | Bu | 355 | 339 | 15.02 |
A | B | C |
---|---|---|
1.40882 | 0.14900 | 0.14178 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.370 | 0.496 | 0.000 |
N2 | -0.370 | -0.496 | 0.000 |
C3 | -0.370 | 1.754 | 0.000 |
C4 | 0.370 | -1.754 | 0.000 |
H5 | -1.447 | 1.592 | 0.000 |
H6 | 1.447 | -1.592 | 0.000 |
H7 | -0.066 | 2.322 | 0.877 |
H8 | -0.066 | 2.322 | -0.877 |
H9 | 0.066 | -2.322 | 0.877 |
H10 | 0.066 | -2.322 | -0.877 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2377 | 1.4595 | 2.2496 | 2.1218 | 2.3490 | 2.0721 | 2.0721 | 2.9667 | 2.9667 | N2 | 1.2377 | 2.2496 | 1.4595 | 2.3490 | 2.1218 | 2.9667 | 2.9667 | 2.0721 | 2.0721 | C3 | 1.4595 | 2.2496 | 3.5847 | 1.0885 | 3.8071 | 1.0883 | 1.0883 | 4.1916 | 4.1916 | C4 | 2.2496 | 1.4595 | 3.5847 | 3.8071 | 1.0885 | 4.1916 | 4.1916 | 1.0883 | 1.0883 | H5 | 2.1218 | 2.3490 | 1.0885 | 3.8071 | 4.3020 | 1.7909 | 1.7909 | 4.2866 | 4.2866 | H6 | 2.3490 | 2.1218 | 3.8071 | 1.0885 | 4.3020 | 4.2866 | 4.2866 | 1.7909 | 1.7909 | H7 | 2.0721 | 2.9667 | 1.0883 | 4.1916 | 1.7909 | 4.2866 | 1.7543 | 4.6454 | 4.9656 | H8 | 2.0721 | 2.9667 | 1.0883 | 4.1916 | 1.7909 | 4.2866 | 1.7543 | 4.9656 | 4.6454 | H9 | 2.9667 | 2.0721 | 4.1916 | 1.0883 | 4.2866 | 1.7909 | 4.6454 | 4.9656 | 1.7543 | H10 | 2.9667 | 2.0721 | 4.1916 | 1.0883 | 4.2866 | 1.7909 | 4.9656 | 4.6454 | 1.7543 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 112.777 | N1 | C3 | H5 | 111.935 | |
N1 | C3 | H7 | 107.947 | N1 | C3 | H8 | 107.947 | |
N2 | N1 | C3 | 112.777 | N2 | C4 | H6 | 111.935 | |
N2 | C4 | H9 | 107.947 | N2 | C4 | H10 | 107.947 | |
H5 | C3 | H7 | 110.717 | H5 | C3 | H8 | 110.717 | |
H6 | C4 | H9 | 110.717 | H6 | C4 | H10 | 110.717 | |
H7 | C3 | H8 | 107.406 | H9 | C4 | H10 | 107.406 |