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 | -378.533306 |
Energy at 298.15K | -378.539132 |
HF Energy | -377.541589 |
Counterpoise corrected energy | -378.533306 |
CP Energy at 298.15K | -378.539132 |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 232.634682 |
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 | 3281 | 3091 | 0.00 | |||
2 | Ag | 3181 | 2998 | 0.00 | |||
3 | Ag | 1773 | 1671 | 0.00 | |||
4 | Ag | 1491 | 1405 | 0.00 | |||
5 | Ag | 1438 | 1355 | 0.00 | |||
6 | Ag | 1267 | 1194 | 0.00 | |||
7 | Ag | 680 | 641 | 0.00 | |||
8 | Ag | 206 | 194 | 0.00 | |||
9 | Ag | 168 | 158 | 0.00 | |||
10 | Au | 1114 | 1049 | 62.22 | |||
11 | Au | 975 | 919 | 240.90 | |||
12 | Au | 176 | 166 | 5.95 | |||
13 | Au | 72 | 67 | 1.78 | |||
14 | Bg | 1092 | 1029 | 0.00 | |||
15 | Bg | 948 | 893 | 0.00 | |||
16 | Bg | 270 | 255 | 0.00 | |||
17 | Bu | 3367 | 3173 | 1723.23 | |||
18 | Bu | 3177 | 2993 | 250.85 | |||
19 | Bu | 1825 | 1719 | 653.59 | |||
20 | Bu | 1470 | 1385 | 1.10 | |||
21 | Bu | 1423 | 1341 | 43.74 | |||
22 | Bu | 1269 | 1196 | 365.60 | |||
23 | Bu | 703 | 663 | 52.89 | |||
24 | Bu | 265 | 250 | 48.77 |
A | B | C |
---|---|---|
0.19901 | 0.07277 | 0.05329 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.660 | -1.005 | 0.000 |
C2 | -1.660 | 1.005 | 0.000 |
O3 | 1.660 | 0.223 | 0.000 |
O4 | -1.660 | -0.223 | 0.000 |
O5 | 0.600 | -1.795 | 0.000 |
O6 | -0.600 | 1.795 | 0.000 |
H7 | 2.586 | -1.588 | 0.000 |
H8 | -2.586 | 1.588 | 0.000 |
H9 | 0.229 | 1.236 | 0.000 |
H10 | -0.229 | -1.236 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 3.8806 | 1.2279 | 3.4103 | 1.3214 | 3.5979 | 1.0947 | 4.9752 | 2.6589 | 1.9033 | C2 | 3.8806 | 3.4103 | 1.2279 | 3.5979 | 1.3214 | 4.9752 | 1.0947 | 1.9033 | 2.6589 | O3 | 1.2279 | 3.4103 | 3.3492 | 2.2788 | 2.7527 | 2.0340 | 4.4601 | 1.7530 | 2.3871 | O4 | 3.4103 | 1.2279 | 3.3492 | 2.7527 | 2.2788 | 4.4601 | 2.0340 | 2.3871 | 1.7530 | O5 | 1.3214 | 3.5979 | 2.2788 | 2.7527 | 3.7846 | 1.9970 | 4.6470 | 3.0536 | 0.9999 | O6 | 3.5979 | 1.3214 | 2.7527 | 2.2788 | 3.7846 | 4.6470 | 1.9970 | 0.9999 | 3.0536 | H7 | 1.0947 | 4.9752 | 2.0340 | 4.4601 | 1.9970 | 4.6470 | 6.0698 | 3.6785 | 2.8377 | H8 | 4.9752 | 1.0947 | 4.4601 | 2.0340 | 4.6470 | 1.9970 | 6.0698 | 2.8377 | 3.6785 | H9 | 2.6589 | 1.9033 | 1.7530 | 2.3871 | 3.0536 | 0.9999 | 3.6785 | 2.8377 | 2.5151 | H10 | 1.9033 | 2.6589 | 2.3871 | 1.7530 | 0.9999 | 3.0536 | 2.8377 | 3.6785 | 2.5151 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H9 | 125.324 | C1 | O5 | H10 | 109.375 | |
C2 | O4 | H10 | 125.324 | C2 | O6 | H9 | 109.375 | |
O3 | C1 | O5 | 126.693 | O3 | C1 | H7 | 122.160 | |
O3 | H9 | O6 | 178.608 | O4 | C2 | O6 | 126.693 | |
O4 | C2 | H8 | 122.160 | O4 | H10 | O5 | 178.608 | |
O5 | C1 | H7 | 111.147 | O6 | C2 | H8 | 111.147 |