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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 | -308.059427 |
| Energy at 298.15K | -308.071107 |
| HF Energy | -307.061361 |
| Nuclear repulsion energy | 253.374685 |
| 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 | 3185 | 3026 | 0.00 | |||
| 2 | Ag | 3032 | 2881 | 0.00 | |||
| 3 | Ag | 3025 | 2874 | 0.00 | |||
| 4 | Ag | 1555 | 1478 | 0.00 | |||
| 5 | Ag | 1534 | 1458 | 0.00 | |||
| 6 | Ag | 1507 | 1432 | 0.00 | |||
| 7 | Ag | 1473 | 1400 | 0.00 | |||
| 8 | Ag | 1263 | 1200 | 0.00 | |||
| 9 | Ag | 1198 | 1139 | 0.00 | |||
| 10 | Ag | 1111 | 1056 | 0.00 | |||
| 11 | Ag | 1048 | 995 | 0.00 | |||
| 12 | Ag | 406 | 386 | 0.00 | |||
| 13 | Ag | 338 | 321 | 0.00 | |||
| 14 | Au | 3094 | 2940 | 6.01 | |||
| 15 | Au | 3090 | 2936 | 216.35 | |||
| 16 | Au | 1506 | 1431 | 12.82 | |||
| 17 | Au | 1259 | 1196 | 14.89 | |||
| 18 | Au | 1198 | 1139 | 4.09 | |||
| 19 | Au | 860 | 817 | 1.01 | |||
| 20 | Au | 244 | 232 | 9.20 | |||
| 21 | Au | 97 | 92 | 5.45 | |||
| 22 | Au | 65 | 62 | 5.12 | |||
| 23 | Bg | 3093 | 2939 | 0.00 | |||
| 24 | Bg | 3067 | 2914 | 0.00 | |||
| 25 | Bg | 1506 | 1431 | 0.00 | |||
| 26 | Bg | 1311 | 1246 | 0.00 | |||
| 27 | Bg | 1218 | 1157 | 0.00 | |||
| 28 | Bg | 1176 | 1118 | 0.00 | |||
| 29 | Bg | 225 | 214 | 0.00 | |||
| 30 | Bg | 112 | 106 | 0.00 | |||
| 31 | Bu | 3185 | 3026 | 56.47 | |||
| 32 | Bu | 3034 | 2883 | 127.78 | |||
| 33 | Bu | 3026 | 2875 | 78.23 | |||
| 34 | Bu | 1562 | 1484 | 1.99 | |||
| 35 | Bu | 1534 | 1457 | 23.74 | |||
| 36 | Bu | 1500 | 1425 | 4.15 | |||
| 37 | Bu | 1381 | 1312 | 26.59 | |||
| 38 | Bu | 1244 | 1182 | 160.35 | |||
| 39 | Bu | 1191 | 1132 | 199.88 | |||
| 40 | Bu | 997 | 947 | 60.94 | |||
| 41 | Bu | 514 | 488 | 3.65 | |||
| 42 | Bu | 148 | 141 | 4.18 |
| A | B | C |
|---|---|---|
| 0.62438 | 0.04349 | 0.04196 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.432 | 1.737 | 0.000 |
| O2 | -0.432 | -1.737 | 0.000 |
| C3 | 0.299 | -2.943 | 0.000 |
| C4 | -0.299 | 2.943 | 0.000 |
| C5 | -0.432 | 0.622 | 0.000 |
| C6 | 0.432 | -0.622 | 0.000 |
| H7 | 0.426 | 3.759 | 0.000 |
| H8 | -0.426 | -3.759 | 0.000 |
| H9 | 0.935 | -3.026 | 0.892 |
| H10 | 0.935 | -3.026 | -0.892 |
| H11 | -0.935 | 3.026 | 0.892 |
| H12 | -0.935 | 3.026 | -0.892 |
| H13 | -1.078 | 0.621 | 0.891 |
| H14 | -1.078 | 0.621 | -0.891 |
| H15 | 1.078 | -0.621 | 0.891 |
| H16 | 1.078 | -0.621 | -0.891 |
| O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 3.5793 | 4.6819 | 1.4107 | 1.4104 | 2.3588 | 2.0218 | 5.5618 | 4.8716 | 4.8716 | 2.0802 | 2.0802 | 2.0782 | 2.0782 | 2.6014 | 2.6014 | O2 | 3.5793 | 1.4107 | 4.6819 | 2.3588 | 1.4104 | 5.5618 | 2.0218 | 2.0802 | 2.0802 | 4.8716 | 4.8716 | 2.6014 | 2.6014 | 2.0782 | 2.0782 | C3 | 4.6819 | 1.4107 | 5.9169 | 3.6395 | 2.3251 | 6.7031 | 1.0904 | 1.0991 | 1.0991 | 6.1604 | 6.1604 | 3.9229 | 3.9229 | 2.6068 | 2.6068 | C4 | 1.4107 | 4.6819 | 5.9169 | 2.3251 | 3.6395 | 1.0904 | 6.7031 | 6.1604 | 6.1604 | 1.0991 | 1.0991 | 2.6068 | 2.6068 | 3.9229 | 3.9229 | C5 | 1.4104 | 2.3588 | 3.6395 | 2.3251 | 1.5149 | 3.2516 | 4.3806 | 3.9967 | 3.9967 | 2.6130 | 2.6130 | 1.1002 | 1.1002 | 2.1488 | 2.1488 | C6 | 2.3588 | 1.4104 | 2.3251 | 3.6395 | 1.5149 | 4.3806 | 3.2516 | 2.6130 | 2.6130 | 3.9967 | 3.9967 | 2.1488 | 2.1488 | 1.1002 | 1.1002 | H7 | 2.0218 | 5.5618 | 6.7031 | 1.0904 | 3.2516 | 4.3806 | 7.5651 | 6.8619 | 6.8619 | 1.7844 | 1.7844 | 3.5916 | 3.5916 | 4.5162 | 4.5162 | H8 | 5.5618 | 2.0218 | 1.0904 | 6.7031 | 4.3806 | 3.2516 | 7.5651 | 1.7844 | 1.7844 | 6.8619 | 6.8619 | 4.5162 | 4.5162 | 3.5916 | 3.5916 | H9 | 4.8716 | 2.0802 | 1.0991 | 6.1604 | 3.9967 | 2.6130 | 6.8619 | 1.7844 | 1.7849 | 6.3342 | 6.5808 | 4.1650 | 4.5308 | 2.4096 | 2.9977 | H10 | 4.8716 | 2.0802 | 1.0991 | 6.1604 | 3.9967 | 2.6130 | 6.8619 | 1.7844 | 1.7849 | 6.5808 | 6.3342 | 4.5308 | 4.1650 | 2.9977 | 2.4096 | H11 | 2.0802 | 4.8716 | 6.1604 | 1.0991 | 2.6130 | 3.9967 | 1.7844 | 6.8619 | 6.3342 | 6.5808 | 1.7849 | 2.4096 | 2.9977 | 4.1650 | 4.5308 | H12 | 2.0802 | 4.8716 | 6.1604 | 1.0991 | 2.6130 | 3.9967 | 1.7844 | 6.8619 | 6.5808 | 6.3342 | 1.7849 | 2.9977 | 2.4096 | 4.5308 | 4.1650 | H13 | 2.0782 | 2.6014 | 3.9229 | 2.6068 | 1.1002 | 2.1488 | 3.5916 | 4.5162 | 4.1650 | 4.5308 | 2.4096 | 2.9977 | 1.7818 | 2.4871 | 3.0595 | H14 | 2.0782 | 2.6014 | 3.9229 | 2.6068 | 1.1002 | 2.1488 | 3.5916 | 4.5162 | 4.5308 | 4.1650 | 2.9977 | 2.4096 | 1.7818 | 3.0595 | 2.4871 | H15 | 2.6014 | 2.0782 | 2.6068 | 3.9229 | 2.1488 | 1.1002 | 4.5162 | 3.5916 | 2.4096 | 2.9977 | 4.1650 | 4.5308 | 2.4871 | 3.0595 | 1.7818 | H16 | 2.6014 | 2.0782 | 2.6068 | 3.9229 | 2.1488 | 1.1002 | 4.5162 | 3.5916 | 2.9977 | 2.4096 | 4.5308 | 4.1650 | 3.0595 | 2.4871 | 1.7818 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C4 | H7 | 107.182 | O1 | C4 | H11 | 111.357 | |
| O1 | C4 | H12 | 111.357 | O1 | C5 | C6 | 107.426 | |
| O1 | C5 | H13 | 111.137 | O1 | C5 | H14 | 111.137 | |
| O2 | C3 | H8 | 107.182 | O2 | C3 | H9 | 111.357 | |
| O2 | C3 | H10 | 111.357 | O2 | C6 | C5 | 107.426 | |
| O2 | C6 | H15 | 111.137 | O2 | C6 | H16 | 111.137 | |
| C3 | O2 | C6 | 111.009 | C4 | O1 | C5 | 111.009 | |
| C5 | C6 | H15 | 109.488 | C5 | C6 | H16 | 109.488 | |
| C6 | C5 | H13 | 109.488 | C6 | C5 | H14 | 109.488 | |
| H7 | C4 | H11 | 109.161 | H7 | C4 | H12 | 109.161 | |
| H8 | C3 | H9 | 109.161 | H8 | C3 | H10 | 109.161 | |
| H9 | C3 | H10 | 108.577 | H11 | C4 | H12 | 108.577 | |
| H13 | C5 | H14 | 108.149 | H15 | C6 | H16 | 108.149 |