| |
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 | -378.044177 |
| Energy at 298.15K | -378.049895 |
| HF Energy | -377.350535 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 228.211474 |
| 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 | 3234 | 3094 | 0.00 | |||
| 2 | Ag | 3203 | 3064 | 0.00 | |||
| 3 | Ag | 1636 | 1565 | 0.00 | |||
| 4 | Ag | 1458 | 1395 | 0.00 | |||
| 5 | Ag | 1409 | 1348 | 0.00 | |||
| 6 | Ag | 1171 | 1120 | 0.00 | |||
| 7 | Ag | 647 | 619 | 0.00 | |||
| 8 | Ag | 198 | 189 | 0.00 | |||
| 9 | Ag | 162 | 155 | 0.00 | |||
| 10 | Au | 1096 | 1049 | 139.08 | |||
| 11 | Au | 937 | 897 | 321.88 | |||
| 12 | Au | 172 | 165 | 7.36 | |||
| 13 | Au | 81 | 78 | 1.10 | |||
| 14 | Bg | 1070 | 1023 | 0.00 | |||
| 15 | Bg | 918 | 879 | 0.00 | |||
| 16 | Bg | 257 | 246 | 0.00 | |||
| 17 | Bu | 3310 | 3167 | 1227.16 | |||
| 18 | Bu | 3203 | 3065 | 287.54 | |||
| 19 | Bu | 1664 | 1592 | 518.78 | |||
| 20 | Bu | 1450 | 1387 | 9.19 | |||
| 21 | Bu | 1403 | 1342 | 85.62 | |||
| 22 | Bu | 1169 | 1119 | 405.33 | |||
| 23 | Bu | 665 | 636 | 45.18 | |||
| 24 | Bu | 250 | 239 | 45.11 |
| A | B | C |
|---|---|---|
| 0.18980 | 0.07100 | 0.05167 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.618 | -1.105 | 0.000 |
| C2 | -1.618 | 1.105 | 0.000 |
| O3 | 1.618 | 0.140 | 0.000 |
| O4 | -1.618 | -0.140 | 0.000 |
| O5 | 0.525 | -1.900 | 0.000 |
| O6 | -0.525 | 1.900 | 0.000 |
| H7 | 2.539 | -1.696 | 0.000 |
| H8 | -2.539 | 1.696 | 0.000 |
| H9 | 0.344 | 1.414 | 0.000 |
| H10 | -0.344 | -1.414 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 3.9188 | 1.2454 | 3.3766 | 1.3509 | 3.6910 | 1.0944 | 5.0128 | 2.8233 | 1.9859 | C2 | 3.9188 | 3.3766 | 1.2454 | 3.6910 | 1.3509 | 5.0128 | 1.0944 | 1.9859 | 2.8233 | O3 | 1.2454 | 3.3766 | 3.2478 | 2.3140 | 2.7730 | 2.0540 | 4.4387 | 1.8017 | 2.5028 | O4 | 3.3766 | 1.2454 | 3.2478 | 2.7730 | 2.3140 | 4.4387 | 2.0540 | 2.5028 | 1.8017 | O5 | 1.3509 | 3.6910 | 2.3140 | 2.7730 | 3.9420 | 2.0245 | 4.7242 | 3.3188 | 0.9956 | O6 | 3.6910 | 1.3509 | 2.7730 | 2.3140 | 3.9420 | 4.7242 | 2.0245 | 0.9956 | 3.3188 | H7 | 1.0944 | 5.0128 | 2.0540 | 4.4387 | 2.0245 | 4.7242 | 6.1069 | 3.8067 | 2.8970 | H8 | 5.0128 | 1.0944 | 4.4387 | 2.0540 | 4.7242 | 2.0245 | 6.1069 | 2.8970 | 3.8067 | H9 | 2.8233 | 1.9859 | 1.8017 | 2.5028 | 3.3188 | 0.9956 | 3.8067 | 2.8970 | 2.9106 | H10 | 1.9859 | 2.8233 | 2.5028 | 1.8017 | 0.9956 | 3.3188 | 2.8970 | 3.8067 | 2.9106 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H9 | 135.000 | C1 | O5 | H10 | 114.786 | |
| C2 | O4 | H10 | 135.000 | C2 | O6 | H9 | 114.786 | |
| O3 | C1 | O5 | 126.020 | O3 | C1 | H7 | 122.639 | |
| O3 | H9 | O6 | 164.194 | O4 | C2 | O6 | 126.020 | |
| O4 | C2 | H8 | 122.639 | O4 | H10 | O5 | 164.194 | |
| O5 | C1 | H7 | 111.342 | O6 | C2 | H8 | 111.342 |