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 | -379.093827 |
Energy at 298.15K | -379.099736 |
HF Energy | -377.730448 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 236.498384 |
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 | 3147 | 2984 | 0.00 | |||
2 | Ag | 3131 | 2969 | 0.00 | |||
3 | Ag | 1716 | 1627 | 0.00 | |||
4 | Ag | 1486 | 1409 | 0.00 | |||
5 | Ag | 1417 | 1344 | 0.00 | |||
6 | Ag | 1267 | 1201 | 0.00 | |||
7 | Ag | 689 | 654 | 0.00 | |||
8 | Ag | 212 | 201 | 0.00 | |||
9 | Ag | 170 | 161 | 0.00 | |||
10 | Au | 1118 | 1060 | 60.11 | |||
11 | Au | 999 | 947 | 127.56 | |||
12 | Au | 179 | 170 | 9.28 | |||
13 | Au | 70 | 67 | 2.06 | |||
14 | Bg | 1094 | 1038 | 0.00 | |||
15 | Bg | 978 | 928 | 0.00 | |||
16 | Bg | 262 | 249 | 0.00 | |||
17 | Bu | 3253 | 3086 | 2164.06 | |||
18 | Bu | 3135 | 2973 | 406.57 | |||
19 | Bu | 1784 | 1692 | 731.85 | |||
20 | Bu | 1458 | 1383 | 2.88 | |||
21 | Bu | 1411 | 1338 | 36.26 | |||
22 | Bu | 1270 | 1205 | 335.95 | |||
23 | Bu | 720 | 683 | 40.41 | |||
24 | Bu | 282 | 267 | 68.58 |
A | B | C |
---|---|---|
0.20244 | 0.07723 | 0.05590 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.575 | -1.122 | 0.000 |
C2 | -1.575 | 1.122 | 0.000 |
O3 | 1.575 | 0.089 | 0.000 |
O4 | -1.575 | -0.089 | 0.000 |
O5 | 0.513 | -1.896 | 0.000 |
O6 | -0.513 | 1.896 | 0.000 |
H7 | 2.493 | -1.714 | 0.000 |
H8 | -2.493 | 1.714 | 0.000 |
H9 | 0.293 | 1.337 | 0.000 |
H10 | -0.293 | -1.337 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 3.8673 | 1.2109 | 3.3145 | 1.3139 | 3.6699 | 1.0926 | 4.9590 | 2.7728 | 1.8798 | C2 | 3.8673 | 3.3145 | 1.2109 | 3.6699 | 1.3139 | 4.9590 | 1.0926 | 1.8798 | 2.7728 | O3 | 1.2109 | 3.3145 | 3.1542 | 2.2509 | 2.7612 | 2.0234 | 4.3804 | 1.7888 | 2.3493 | O4 | 3.3145 | 1.2109 | 3.1542 | 2.7612 | 2.2509 | 4.3804 | 2.0234 | 2.3493 | 1.7888 | O5 | 1.3139 | 3.6699 | 2.2509 | 2.7612 | 3.9285 | 1.9885 | 4.6979 | 3.2402 | 0.9810 | O6 | 3.6699 | 1.3139 | 2.7612 | 2.2509 | 3.9285 | 4.6979 | 1.9885 | 0.9810 | 3.2402 | H7 | 1.0926 | 4.9590 | 2.0234 | 4.3804 | 1.9885 | 4.6979 | 6.0510 | 3.7614 | 2.8114 | H8 | 4.9590 | 1.0926 | 4.3804 | 2.0234 | 4.6979 | 1.9885 | 6.0510 | 2.8114 | 3.7614 | H9 | 2.7728 | 1.8798 | 1.7888 | 2.3493 | 3.2402 | 0.9810 | 3.7614 | 2.8114 | 2.7367 | H10 | 1.8798 | 2.7728 | 2.3493 | 1.7888 | 0.9810 | 3.2402 | 2.8114 | 3.7614 | 2.7367 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H9 | 134.237 | C1 | O5 | H10 | 109.141 | |
C2 | O4 | H10 | 134.237 | C2 | O6 | H9 | 109.141 | |
O3 | C1 | O5 | 126.084 | O3 | C1 | H7 | 122.810 | |
O3 | H9 | O6 | 170.538 | O4 | C2 | O6 | 126.084 | |
O4 | C2 | H8 | 122.810 | O4 | H10 | O5 | 170.538 | |
O5 | C1 | H7 | 111.106 | O6 | C2 | H8 | 111.106 |