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 | -378.575405 |
Energy at 298.15K | -378.581126 |
HF Energy | -377.568743 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 233.237946 |
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 | 3300 | 3104 | 0.00 | |||
2 | Ag | 3204 | 3014 | 0.00 | |||
3 | Ag | 1728 | 1625 | 0.00 | |||
4 | Ag | 1469 | 1382 | 0.00 | |||
5 | Ag | 1418 | 1333 | 0.00 | |||
6 | Ag | 1252 | 1177 | 0.00 | |||
7 | Ag | 672 | 632 | 0.00 | |||
8 | Ag | 191 | 179 | 0.00 | |||
9 | Ag | 159 | 149 | 0.00 | |||
10 | Au | 1111 | 1045 | 76.63 | |||
11 | Au | 972 | 914 | 189.05 | |||
12 | Au | 171 | 161 | 8.68 | |||
13 | Au | 67 | 63 | 2.43 | |||
14 | Bg | 1085 | 1021 | 0.00 | |||
15 | Bg | 949 | 893 | 0.00 | |||
16 | Bg | 246 | 232 | 0.00 | |||
17 | Bu | 3387 | 3185 | 1937.19 | |||
18 | Bu | 3201 | 3011 | 209.17 | |||
19 | Bu | 1783 | 1677 | 790.43 | |||
20 | Bu | 1458 | 1371 | 5.77 | |||
21 | Bu | 1402 | 1319 | 34.45 | |||
22 | Bu | 1256 | 1182 | 378.66 | |||
23 | Bu | 695 | 653 | 48.06 | |||
24 | Bu | 245 | 230 | 56.59 |
A | B | C |
---|---|---|
0.19915 | 0.07395 | 0.05393 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.585 | -1.128 | 0.000 |
C2 | -1.585 | 1.128 | 0.000 |
O3 | 1.585 | 0.096 | 0.000 |
O4 | -1.585 | -0.096 | 0.000 |
O5 | 0.517 | -1.911 | 0.000 |
O6 | -0.517 | 1.911 | 0.000 |
H7 | 2.506 | -1.720 | 0.000 |
H8 | -2.506 | 1.720 | 0.000 |
H9 | 0.303 | 1.363 | 0.000 |
H10 | -0.303 | -1.363 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 3.8909 | 1.2244 | 3.3337 | 1.3247 | 3.6950 | 1.0943 | 4.9843 | 2.8016 | 1.9027 | C2 | 3.8909 | 3.3337 | 1.2244 | 3.6950 | 1.3247 | 4.9843 | 1.0943 | 1.9027 | 2.8016 | O3 | 1.2244 | 3.3337 | 3.1759 | 2.2741 | 2.7767 | 2.0360 | 4.4010 | 1.8022 | 2.3863 | O4 | 3.3337 | 1.2244 | 3.1759 | 2.7767 | 2.2741 | 4.4010 | 2.0360 | 2.3863 | 1.8022 | O5 | 1.3247 | 3.6950 | 2.2741 | 2.7767 | 3.9594 | 1.9982 | 4.7240 | 3.2811 | 0.9860 | O6 | 3.6950 | 1.3247 | 2.7767 | 2.2741 | 3.9594 | 4.7240 | 1.9982 | 0.9860 | 3.2811 | H7 | 1.0943 | 4.9843 | 2.0360 | 4.4010 | 1.9982 | 4.7240 | 6.0780 | 3.7887 | 2.8312 | H8 | 4.9843 | 1.0943 | 4.4010 | 2.0360 | 4.7240 | 1.9982 | 6.0780 | 2.8312 | 3.7887 | H9 | 2.8016 | 1.9027 | 1.8022 | 2.3863 | 3.2811 | 0.9860 | 3.7887 | 2.8312 | 2.7926 | H10 | 1.9027 | 2.8016 | 2.3863 | 1.8022 | 0.9860 | 3.2811 | 2.8312 | 3.7887 | 2.7926 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H9 | 134.656 | C1 | O5 | H10 | 109.990 | |
C2 | O4 | H10 | 134.656 | C2 | O6 | H9 | 109.990 | |
O3 | C1 | O5 | 126.237 | O3 | C1 | H7 | 122.728 | |
O3 | H9 | O6 | 169.117 | O4 | C2 | O6 | 126.237 | |
O4 | C2 | H8 | 122.728 | O4 | H10 | O5 | 169.117 | |
O5 | C1 | H7 | 111.035 | O6 | C2 | H8 | 111.035 |