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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 | -308.025220 |
| Energy at 298.15K | -308.036886 |
| HF Energy | -307.002615 |
| Nuclear repulsion energy | 252.995487 |
| 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 | 3240 | 3019 | 0.00 | |||
| 2 | Ag | 3093 | 2882 | 0.00 | |||
| 3 | Ag | 3087 | 2875 | 0.00 | |||
| 4 | Ag | 1585 | 1476 | 0.00 | |||
| 5 | Ag | 1566 | 1458 | 0.00 | |||
| 6 | Ag | 1538 | 1433 | 0.00 | |||
| 7 | Ag | 1502 | 1399 | 0.00 | |||
| 8 | Ag | 1283 | 1195 | 0.00 | |||
| 9 | Ag | 1215 | 1131 | 0.00 | |||
| 10 | Ag | 1122 | 1045 | 0.00 | |||
| 11 | Ag | 1056 | 984 | 0.00 | |||
| 12 | Ag | 407 | 379 | 0.00 | |||
| 13 | Ag | 342 | 318 | 0.00 | |||
| 14 | Au | 3156 | 2941 | 46.04 | |||
| 15 | Au | 3150 | 2934 | 154.72 | |||
| 16 | Au | 1546 | 1440 | 11.85 | |||
| 17 | Au | 1269 | 1182 | 17.18 | |||
| 18 | Au | 1208 | 1125 | 5.28 | |||
| 19 | Au | 858 | 799 | 0.76 | |||
| 20 | Au | 233 | 217 | 10.84 | |||
| 21 | Au | 98 | 91 | 6.46 | |||
| 22 | Au | 64 | 60 | 7.78 | |||
| 23 | Bg | 3156 | 2940 | 0.00 | |||
| 24 | Bg | 3127 | 2913 | 0.00 | |||
| 25 | Bg | 1546 | 1440 | 0.00 | |||
| 26 | Bg | 1331 | 1240 | 0.00 | |||
| 27 | Bg | 1225 | 1141 | 0.00 | |||
| 28 | Bg | 1185 | 1104 | 0.00 | |||
| 29 | Bg | 219 | 204 | 0.00 | |||
| 30 | Bg | 109 | 101 | 0.00 | |||
| 31 | Bu | 3240 | 3018 | 56.50 | |||
| 32 | Bu | 3095 | 2883 | 138.92 | |||
| 33 | Bu | 3087 | 2876 | 68.51 | |||
| 34 | Bu | 1591 | 1482 | 3.15 | |||
| 35 | Bu | 1565 | 1458 | 18.57 | |||
| 36 | Bu | 1529 | 1425 | 5.07 | |||
| 37 | Bu | 1399 | 1303 | 34.55 | |||
| 38 | Bu | 1265 | 1179 | 186.61 | |||
| 39 | Bu | 1207 | 1125 | 179.14 | |||
| 40 | Bu | 1001 | 933 | 63.33 | |||
| 41 | Bu | 519 | 484 | 3.78 | |||
| 42 | Bu | 152 | 142 | 4.91 |
| A | B | C |
|---|---|---|
| 0.63194 | 0.04313 | 0.04164 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.432 | 1.735 | 0.000 |
| O2 | -0.432 | -1.735 | 0.000 |
| C3 | 0.261 | -2.960 | 0.000 |
| C4 | -0.261 | 2.960 | 0.000 |
| C5 | -0.432 | 0.622 | 0.000 |
| C6 | 0.432 | -0.622 | 0.000 |
| H7 | 0.482 | 3.751 | 0.000 |
| H8 | -0.482 | -3.751 | 0.000 |
| H9 | 0.892 | -3.063 | 0.888 |
| H10 | 0.892 | -3.063 | -0.888 |
| H11 | -0.892 | 3.063 | 0.888 |
| H12 | -0.892 | 3.063 | -0.888 |
| H13 | -1.076 | 0.621 | 0.886 |
| H14 | -1.076 | 0.621 | -0.886 |
| H15 | 1.076 | -0.621 | 0.886 |
| H16 | 1.076 | -0.621 | -0.886 |
| O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 3.5766 | 4.6989 | 1.4075 | 1.4089 | 2.3575 | 2.0165 | 5.5623 | 4.9013 | 4.9013 | 2.0744 | 2.0744 | 2.0733 | 2.0733 | 2.5990 | 2.5990 | O2 | 3.5766 | 1.4075 | 4.6989 | 2.3575 | 1.4089 | 5.5623 | 2.0165 | 2.0744 | 2.0744 | 4.9013 | 4.9013 | 2.5990 | 2.5990 | 2.0733 | 2.0733 | C3 | 4.6989 | 1.4075 | 5.9438 | 3.6489 | 2.3445 | 6.7153 | 1.0855 | 1.0941 | 1.0941 | 6.1965 | 6.1965 | 3.9247 | 3.9247 | 2.6304 | 2.6304 | C4 | 1.4075 | 4.6989 | 5.9438 | 2.3445 | 3.6489 | 1.0855 | 6.7153 | 6.1965 | 6.1965 | 1.0941 | 1.0941 | 2.6304 | 2.6304 | 3.9247 | 3.9247 | C5 | 1.4089 | 2.3575 | 3.6489 | 2.3445 | 1.5144 | 3.2600 | 4.3736 | 4.0148 | 4.0148 | 2.6377 | 2.6377 | 1.0953 | 1.0953 | 2.1458 | 2.1458 | C6 | 2.3575 | 1.4089 | 2.3445 | 3.6489 | 1.5144 | 4.3736 | 3.2600 | 2.6377 | 2.6377 | 4.0148 | 4.0148 | 2.1458 | 2.1458 | 1.0953 | 1.0953 | H7 | 2.0165 | 5.5623 | 6.7153 | 1.0855 | 3.2600 | 4.3736 | 7.5643 | 6.8838 | 6.8838 | 1.7753 | 1.7753 | 3.6067 | 3.6067 | 4.5009 | 4.5009 | H8 | 5.5623 | 2.0165 | 1.0855 | 6.7153 | 4.3736 | 3.2600 | 7.5643 | 1.7753 | 1.7753 | 6.8838 | 6.8838 | 4.5009 | 4.5009 | 3.6067 | 3.6067 | H9 | 4.9013 | 2.0744 | 1.0941 | 6.1965 | 4.0148 | 2.6377 | 6.8838 | 1.7753 | 1.7765 | 6.3799 | 6.6226 | 4.1768 | 4.5380 | 2.4481 | 3.0234 | H10 | 4.9013 | 2.0744 | 1.0941 | 6.1965 | 4.0148 | 2.6377 | 6.8838 | 1.7753 | 1.7765 | 6.6226 | 6.3799 | 4.5380 | 4.1768 | 3.0234 | 2.4481 | H11 | 2.0744 | 4.9013 | 6.1965 | 1.0941 | 2.6377 | 4.0148 | 1.7753 | 6.8838 | 6.3799 | 6.6226 | 1.7765 | 2.4481 | 3.0234 | 4.1768 | 4.5380 | H12 | 2.0744 | 4.9013 | 6.1965 | 1.0941 | 2.6377 | 4.0148 | 1.7753 | 6.8838 | 6.6226 | 6.3799 | 1.7765 | 3.0234 | 2.4481 | 4.5380 | 4.1768 | H13 | 2.0733 | 2.5990 | 3.9247 | 2.6304 | 1.0953 | 2.1458 | 3.6067 | 4.5009 | 4.1768 | 4.5380 | 2.4481 | 3.0234 | 1.7716 | 2.4851 | 3.0520 | H14 | 2.0733 | 2.5990 | 3.9247 | 2.6304 | 1.0953 | 2.1458 | 3.6067 | 4.5009 | 4.5380 | 4.1768 | 3.0234 | 2.4481 | 1.7716 | 3.0520 | 2.4851 | H15 | 2.5990 | 2.0733 | 2.6304 | 3.9247 | 2.1458 | 1.0953 | 4.5009 | 3.6067 | 2.4481 | 3.0234 | 4.1768 | 4.5380 | 2.4851 | 3.0520 | 1.7716 | H16 | 2.5990 | 2.0733 | 2.6304 | 3.9247 | 2.1458 | 1.0953 | 4.5009 | 3.6067 | 3.0234 | 2.4481 | 4.5380 | 4.1768 | 3.0520 | 2.4851 | 1.7716 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C4 | H7 | 107.266 | O1 | C4 | H11 | 111.419 | |
| O1 | C4 | H12 | 111.419 | O1 | C5 | C6 | 107.441 | |
| O1 | C5 | H13 | 111.154 | O1 | C5 | H14 | 111.154 | |
| O2 | C3 | H8 | 107.266 | O2 | C3 | H9 | 111.419 | |
| O2 | C3 | H10 | 111.419 | O2 | C6 | C5 | 107.441 | |
| O2 | C6 | H15 | 111.154 | O2 | C6 | H16 | 111.154 | |
| C3 | O2 | C6 | 112.704 | C4 | O1 | C5 | 112.704 | |
| C5 | C6 | H15 | 109.568 | C5 | C6 | H16 | 109.568 | |
| C6 | C5 | H13 | 109.568 | C6 | C5 | H14 | 109.568 | |
| H7 | C4 | H11 | 109.067 | H7 | C4 | H12 | 109.067 | |
| H8 | C3 | H9 | 109.067 | H8 | C3 | H10 | 109.067 | |
| H9 | C3 | H10 | 108.550 | H11 | C4 | H12 | 108.550 | |
| H13 | C5 | H14 | 107.946 | H15 | C6 | H16 | 107.946 |