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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -378.108384 |
| Energy at 298.15K | -378.114177 |
| HF Energy | -377.430607 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 228.196536 |
| 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 | 3207 | 3095 | 0.00 | |||
| 2 | Ag | 3187 | 3076 | 0.00 | |||
| 3 | Ag | 1608 | 1553 | 0.00 | |||
| 4 | Ag | 1448 | 1397 | 0.00 | |||
| 5 | Ag | 1371 | 1324 | 0.00 | |||
| 6 | Ag | 1147 | 1107 | 0.00 | |||
| 7 | Ag | 626 | 605 | 0.00 | |||
| 8 | Ag | 201 | 194 | 0.00 | |||
| 9 | Ag | 171 | 165 | 0.00 | |||
| 10 | Au | 1112 | 1074 | 345.02 | |||
| 11 | Au | 977 | 943 | 130.06 | |||
| 12 | Au | 186 | 180 | 11.56 | |||
| 13 | Au | 95 | 92 | 1.10 | |||
| 14 | Bg | 1070 | 1033 | 0.00 | |||
| 15 | Bg | 974 | 940 | 0.00 | |||
| 16 | Bg | 274 | 265 | 0.00 | |||
| 17 | Bu | 3286 | 3172 | 1298.35 | |||
| 18 | Bu | 3189 | 3078 | 310.86 | |||
| 19 | Bu | 1627 | 1570 | 697.03 | |||
| 20 | Bu | 1445 | 1395 | 12.72 | |||
| 21 | Bu | 1374 | 1326 | 61.23 | |||
| 22 | Bu | 1148 | 1108 | 426.47 | |||
| 23 | Bu | 654 | 631 | 43.77 | |||
| 24 | Bu | 252 | 243 | 50.33 |
| A | B | C |
|---|---|---|
| 0.18833 | 0.07221 | 0.05220 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.618 | -1.106 | 0.000 |
| C2 | -1.618 | 1.106 | 0.000 |
| O3 | 1.618 | 0.144 | 0.000 |
| O4 | -1.618 | -0.144 | 0.000 |
| O5 | 0.519 | -1.900 | 0.000 |
| O6 | -0.519 | 1.900 | 0.000 |
| H7 | 2.540 | -1.703 | 0.000 |
| H8 | -2.540 | 1.703 | 0.000 |
| H9 | 0.356 | 1.420 | 0.000 |
| H10 | -0.356 | -1.420 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 3.9196 | 1.2503 | 3.3757 | 1.3560 | 3.6880 | 1.0985 | 5.0179 | 2.8236 | 1.9991 | C2 | 3.9196 | 3.3757 | 1.2503 | 3.6880 | 1.3560 | 5.0179 | 1.0985 | 1.9991 | 2.8236 | O3 | 1.2503 | 3.3757 | 3.2485 | 2.3211 | 2.7654 | 2.0646 | 4.4405 | 1.7942 | 2.5189 | O4 | 3.3757 | 1.2503 | 3.2485 | 2.7654 | 2.3211 | 4.4405 | 2.0646 | 2.5189 | 1.7942 | O5 | 1.3560 | 3.6880 | 2.3211 | 2.7654 | 3.9391 | 2.0311 | 4.7262 | 3.3241 | 0.9980 | O6 | 3.6880 | 1.3560 | 2.7654 | 2.3211 | 3.9391 | 4.7262 | 2.0311 | 0.9980 | 3.3241 | H7 | 1.0985 | 5.0179 | 2.0646 | 4.4405 | 2.0311 | 4.7262 | 6.1162 | 3.8107 | 2.9103 | H8 | 5.0179 | 1.0985 | 4.4405 | 2.0646 | 4.7262 | 2.0311 | 6.1162 | 2.9103 | 3.8107 | H9 | 2.8236 | 1.9991 | 1.7942 | 2.5189 | 3.3241 | 0.9980 | 3.8107 | 2.9103 | 2.9282 | H10 | 1.9991 | 2.8236 | 2.5189 | 1.7942 | 0.9980 | 3.3241 | 2.9103 | 3.8107 | 2.9282 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H9 | 135.326 | C1 | O5 | H10 | 115.412 | |
| C2 | O4 | H10 | 135.326 | C2 | O6 | H9 | 115.412 | |
| O3 | C1 | O5 | 125.840 | O3 | C1 | H7 | 122.911 | |
| O3 | H9 | O6 | 163.423 | O4 | C2 | O6 | 125.840 | |
| O4 | C2 | H8 | 122.911 | O4 | H10 | O5 | 163.423 | |
| O5 | C1 | H7 | 111.250 | O6 | C2 | H8 | 111.250 |