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 | -377.609554 |
Energy at 298.15K | -377.613519 |
HF Energy | -376.504219 |
Nuclear repulsion energy | 233.133695 |
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 | 3693 | 3557 | ||||
2 | Ag | 1832 | 1765 | ||||
3 | Ag | 1446 | 1393 | ||||
4 | Ag | 1229 | 1183 | ||||
5 | Ag | 818 | 788 | ||||
6 | Ag | 561 | 540 | ||||
7 | Ag | 404 | 389 | ||||
8 | Au | 657 | 633 | ||||
9 | Au | 435 | 419 | ||||
10 | Au | 108 | 104 | ||||
11 | Bg | 787 | 758 | ||||
12 | Bg | 639 | 616 | ||||
13 | Bu | 3697 | 3561 | ||||
14 | Bu | 1844 | 1776 | ||||
15 | Bu | 1343 | 1294 | ||||
16 | Bu | 1194 | 1150 | ||||
17 | Bu | 668 | 644 | ||||
18 | Bu | 255 | 246 |
A | B | C |
---|---|---|
0.19238 | 0.12652 | 0.07633 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.054 | 0.772 | 0.000 |
C2 | 0.054 | -0.772 | 0.000 |
O3 | 1.127 | 1.387 | 0.000 |
O4 | -1.127 | -1.387 | 0.000 |
O5 | -1.127 | 1.325 | 0.000 |
O6 | 1.127 | -1.325 | 0.000 |
H7 | 1.802 | 0.684 | 0.000 |
H8 | -1.802 | -0.684 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5476 | 1.3317 | 2.4110 | 1.2076 | 2.4067 | 1.8582 | 2.2749 | C2 | 1.5476 | 2.4110 | 1.3317 | 2.4067 | 1.2076 | 2.2749 | 1.8582 | O3 | 1.3317 | 2.4110 | 3.5746 | 2.2556 | 2.7118 | 0.9747 | 3.5874 | O4 | 2.4110 | 1.3317 | 3.5746 | 2.7118 | 2.2556 | 3.5874 | 0.9747 | O5 | 1.2076 | 2.4067 | 2.2556 | 2.7118 | 3.4793 | 2.9989 | 2.1189 | O6 | 2.4067 | 1.2076 | 2.7118 | 2.2556 | 3.4793 | 2.1189 | 2.9989 | H7 | 1.8582 | 2.2749 | 0.9747 | 3.5874 | 2.9989 | 2.1189 | 3.8550 | H8 | 2.2749 | 1.8582 | 3.5874 | 0.9747 | 2.1189 | 2.9989 | 3.8550 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.511 | C1 | C2 | O6 | 121.249 | |
C1 | O3 | H7 | 106.316 | C2 | C1 | O3 | 113.511 | |
C2 | C1 | O5 | 121.249 | C2 | O4 | H8 | 106.316 | |
O3 | C1 | O5 | 125.240 | O4 | C2 | O6 | 125.240 |