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 | -337.797110 |
Energy at 298.15K | |
HF Energy | -336.805184 |
Nuclear repulsion energy | 233.088308 |
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 | 3791 | 3603 | 0.00 | |||
2 | Ag | 3646 | 3465 | 0.00 | |||
3 | Ag | 1832 | 1741 | 0.00 | |||
4 | Ag | 1647 | 1565 | 0.00 | |||
5 | Ag | 1453 | 1381 | 0.00 | |||
6 | Ag | 1122 | 1066 | 0.00 | |||
7 | Ag | 783 | 744 | 0.00 | |||
8 | Ag | 539 | 512 | 0.00 | |||
9 | Ag | 408 | 388 | 0.00 | |||
10 | Au | 685 | 651 | 1.07 | |||
11 | Au | 448 | 425 | 47.60 | |||
12 | Au | 222 | 211 | 470.89 | |||
13 | Au | 68i | 64i | 59.77 | |||
14 | Bg | 823 | 782 | 0.00 | |||
15 | Bg | 658 | 625 | 0.00 | |||
16 | Bg | 137 | 131 | 0.00 | |||
17 | Bu | 3792 | 3603 | 157.55 | |||
18 | Bu | 3646 | 3464 | 150.66 | |||
19 | Bu | 1802 | 1712 | 595.95 | |||
20 | Bu | 1653 | 1571 | 271.52 | |||
21 | Bu | 1338 | 1271 | 149.04 | |||
22 | Bu | 1112 | 1057 | 5.63 | |||
23 | Bu | 576 | 548 | 22.94 | |||
24 | Bu | 284 | 270 | 35.20 |
A | B | C |
---|---|---|
0.18760 | 0.12408 | 0.07469 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.057 | 0.756 | 0.000 |
C2 | 0.057 | -0.756 | 0.000 |
O3 | -1.149 | 1.322 | 0.000 |
O4 | 1.149 | -1.322 | 0.000 |
N5 | 1.149 | 1.355 | 0.000 |
N6 | -1.149 | -1.355 | 0.000 |
H7 | 1.190 | 2.359 | 0.000 |
H8 | 1.991 | 0.804 | 0.000 |
H9 | -1.190 | -2.359 | 0.000 |
H10 | -1.991 | -0.804 | 0.000 |
C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5160 | 1.2302 | 2.4022 | 1.3466 | 2.3767 | 2.0302 | 2.0484 | 3.3140 | 2.4846 | C2 | 1.5160 | 2.4022 | 1.2302 | 2.3767 | 1.3466 | 3.3140 | 2.4846 | 2.0302 | 2.0484 | O3 | 1.2302 | 2.4022 | 3.5028 | 2.2986 | 2.6765 | 2.5583 | 3.1827 | 3.6804 | 2.2859 | O4 | 2.4022 | 1.2302 | 3.5028 | 2.6765 | 2.2986 | 3.6804 | 2.2859 | 2.5583 | 3.1827 | N5 | 1.3466 | 2.3767 | 2.2986 | 2.6765 | 3.5533 | 1.0044 | 1.0063 | 4.3885 | 3.8106 | N6 | 2.3767 | 1.3466 | 2.6765 | 2.2986 | 3.5533 | 4.3885 | 3.8106 | 1.0044 | 1.0063 | H7 | 2.0302 | 3.3140 | 2.5583 | 3.6804 | 1.0044 | 4.3885 | 1.7493 | 5.2830 | 4.4850 | H8 | 2.0484 | 2.4846 | 3.1827 | 2.2859 | 1.0063 | 3.8106 | 1.7493 | 4.4850 | 4.2942 | H9 | 3.3140 | 2.0302 | 3.6804 | 2.5583 | 4.3885 | 1.0044 | 5.2830 | 4.4850 | 1.7493 | H10 | 2.4846 | 2.0484 | 2.2859 | 3.1827 | 3.8106 | 1.0063 | 4.4850 | 4.2942 | 1.7493 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 121.679 | C1 | C2 | N6 | 112.113 | |
C1 | N5 | H7 | 118.713 | C1 | N5 | H8 | 120.369 | |
C2 | C1 | O3 | 121.679 | C2 | C1 | N5 | 112.113 | |
C2 | N6 | H9 | 118.713 | C2 | N6 | H10 | 120.369 | |
O3 | C1 | N5 | 126.208 | O4 | C2 | N6 | 126.208 | |
H7 | N5 | H8 | 120.918 | H9 | N6 | H10 | 120.918 |
Electronic state