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 | -188.982508 |
Energy at 298.15K | -188.989982 |
HF Energy | -188.137696 |
Nuclear repulsion energy | 120.726901 |
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 | 3154 | 2991 | 0.00 | |||
2 | Ag | 3078 | 2918 | 0.00 | |||
3 | Ag | 1713 | 1624 | 0.00 | |||
4 | Ag | 1508 | 1429 | 0.00 | |||
5 | Ag | 1444 | 1369 | 0.00 | |||
6 | Ag | 1248 | 1183 | 0.00 | |||
7 | Ag | 959 | 909 | 0.00 | |||
8 | Ag | 613 | 582 | 0.00 | |||
9 | Au | 3143 | 2980 | 24.63 | |||
10 | Au | 1512 | 1434 | 13.65 | |||
11 | Au | 1157 | 1097 | 2.10 | |||
12 | Au | 297 | 281 | 5.85 | |||
13 | Au | 157 | 149 | 1.33 | |||
14 | Bg | 3144 | 2980 | 0.00 | |||
15 | Bg | 1512 | 1434 | 0.00 | |||
16 | Bg | 1063 | 1008 | 0.00 | |||
17 | Bg | 220 | 208 | 0.00 | |||
18 | Bu | 3154 | 2990 | 27.96 | |||
19 | Bu | 3077 | 2917 | 44.23 | |||
20 | Bu | 1514 | 1436 | 24.83 | |||
21 | Bu | 1443 | 1368 | 1.83 | |||
22 | Bu | 1160 | 1100 | 2.07 | |||
23 | Bu | 1072 | 1017 | 5.81 | |||
24 | Bu | 361 | 342 | 14.07 |
A | B | C |
---|---|---|
1.41371 | 0.15021 | 0.14292 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.370 | 0.492 | 0.000 |
N2 | -0.370 | -0.492 | 0.000 |
C3 | -0.370 | 1.747 | 0.000 |
C4 | 0.370 | -1.747 | 0.000 |
H5 | -1.443 | 1.580 | 0.000 |
H6 | 1.443 | -1.580 | 0.000 |
H7 | -0.071 | 2.314 | 0.877 |
H8 | -0.071 | 2.314 | -0.877 |
H9 | 0.071 | -2.314 | 0.877 |
H10 | 0.071 | -2.314 | -0.877 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2315 | 1.4564 | 2.2389 | 2.1142 | 2.3335 | 2.0691 | 2.0691 | 2.9550 | 2.9550 | N2 | 1.2315 | 2.2389 | 1.4564 | 2.3335 | 2.1142 | 2.9550 | 2.9550 | 2.0691 | 2.0691 | C3 | 1.4564 | 2.2389 | 3.5708 | 1.0860 | 3.7885 | 1.0862 | 1.0862 | 4.1774 | 4.1774 | C4 | 2.2389 | 1.4564 | 3.5708 | 3.7885 | 1.0860 | 4.1774 | 4.1774 | 1.0862 | 1.0862 | H5 | 2.1142 | 2.3335 | 1.0860 | 3.7885 | 4.2795 | 1.7861 | 1.7861 | 4.2687 | 4.2687 | H6 | 2.3335 | 2.1142 | 3.7885 | 1.0860 | 4.2795 | 4.2687 | 4.2687 | 1.7861 | 1.7861 | H7 | 2.0691 | 2.9550 | 1.0862 | 4.1774 | 1.7861 | 4.2687 | 1.7534 | 4.6298 | 4.9507 | H8 | 2.0691 | 2.9550 | 1.0862 | 4.1774 | 1.7861 | 4.2687 | 1.7534 | 4.9507 | 4.6298 | H9 | 2.9550 | 2.0691 | 4.1774 | 1.0862 | 4.2687 | 1.7861 | 4.6298 | 4.9507 | 1.7534 | H10 | 2.9550 | 2.0691 | 4.1774 | 1.0862 | 4.2687 | 1.7861 | 4.9507 | 4.6298 | 1.7534 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 112.542 | N1 | C3 | H5 | 111.697 | |
N1 | C3 | H7 | 108.052 | N1 | C3 | H8 | 108.052 | |
N2 | N1 | C3 | 112.542 | N2 | C4 | H6 | 111.697 | |
N2 | C4 | H9 | 108.052 | N2 | C4 | H10 | 108.052 | |
H5 | C3 | H7 | 110.627 | H5 | C3 | H8 | 110.627 | |
H6 | C4 | H9 | 110.627 | H6 | C4 | H10 | 110.627 | |
H7 | C3 | H8 | 107.641 | H9 | C4 | H10 | 107.641 |