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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 | -59.522391 |
| Energy at 298.15K | -59.533661 |
| HF Energy | -58.982821 |
| Nuclear repulsion energy | 140.947135 |
| 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 | 3182 | 3074 | 0.00 | |||
| 2 | Ag | 3030 | 2928 | 0.00 | |||
| 3 | Ag | 3010 | 2909 | 0.00 | |||
| 4 | Ag | 1544 | 1492 | 0.00 | |||
| 5 | Ag | 1529 | 1478 | 0.00 | |||
| 6 | Ag | 1488 | 1438 | 0.00 | |||
| 7 | Ag | 1451 | 1402 | 0.00 | |||
| 8 | Ag | 1207 | 1166 | 0.00 | |||
| 9 | Ag | 1125 | 1087 | 0.00 | |||
| 10 | Ag | 1051 | 1015 | 0.00 | |||
| 11 | Ag | 924 | 893 | 0.00 | |||
| 12 | Ag | 367 | 355 | 0.00 | |||
| 13 | Ag | 308 | 298 | 0.00 | |||
| 14 | Au | 3117 | 3012 | 128.06 | |||
| 15 | Au | 3104 | 2999 | 199.40 | |||
| 16 | Au | 1510 | 1459 | 13.59 | |||
| 17 | Au | 1199 | 1159 | 13.29 | |||
| 18 | Au | 1141 | 1102 | 1.40 | |||
| 19 | Au | 855 | 826 | 0.00 | |||
| 20 | Au | 210 | 203 | 14.77 | |||
| 21 | Au | 85 | 82 | 15.26 | |||
| 22 | Au | 63 | 60 | 10.71 | |||
| 23 | Bg | 3104 | 2999 | 0.00 | |||
| 24 | Bg | 3091 | 2987 | 0.00 | |||
| 25 | Bg | 1510 | 1459 | 0.00 | |||
| 26 | Bg | 1302 | 1258 | 0.00 | |||
| 27 | Bg | 1158 | 1119 | 0.00 | |||
| 28 | Bg | 1128 | 1090 | 0.00 | |||
| 29 | Bg | 196 | 190 | 0.00 | |||
| 30 | Bg | 106 | 102 | 0.00 | |||
| 31 | Bu | 3182 | 3074 | 96.68 | |||
| 32 | Bu | 3031 | 2929 | 129.73 | |||
| 33 | Bu | 3009 | 2908 | 159.45 | |||
| 34 | Bu | 1548 | 1496 | 2.29 | |||
| 35 | Bu | 1529 | 1477 | 17.67 | |||
| 36 | Bu | 1481 | 1431 | 4.28 | |||
| 37 | Bu | 1359 | 1313 | 24.03 | |||
| 38 | Bu | 1184 | 1144 | 39.19 | |||
| 39 | Bu | 1083 | 1047 | 223.06 | |||
| 40 | Bu | 860 | 831 | 41.91 | |||
| 41 | Bu | 475 | 459 | 6.33 | |||
| 42 | Bu | 135 | 131 | 9.31 |
| A | B | C |
|---|---|---|
| 0.58930 | 0.04000 | 0.03860 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.431 | 1.184 | 0.000 |
| O2 | -1.431 | -1.184 | 0.000 |
| C3 | -1.596 | -2.658 | 0.000 |
| C4 | 1.596 | 2.658 | 0.000 |
| C5 | 0.000 | 0.774 | 0.000 |
| C6 | 0.000 | -0.774 | 0.000 |
| H7 | 2.686 | 2.832 | 0.000 |
| H8 | -2.686 | -2.832 | 0.000 |
| H9 | -1.135 | -3.104 | 0.909 |
| H10 | -1.135 | -3.104 | -0.909 |
| H11 | 1.135 | 3.104 | 0.909 |
| H12 | 1.135 | 3.104 | -0.909 |
| H13 | -0.512 | 1.165 | 0.908 |
| H14 | -0.512 | 1.165 | -0.908 |
| H15 | 0.512 | -1.165 | 0.908 |
| H16 | 0.512 | -1.165 | -0.908 |
| O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 3.7143 | 4.8912 | 1.4832 | 1.4883 | 2.4253 | 2.0721 | 5.7518 | 5.0790 | 5.0790 | 2.1448 | 2.1448 | 2.1446 | 2.1446 | 2.6810 | 2.6810 | O2 | 3.7143 | 1.4832 | 4.8912 | 2.4253 | 1.4883 | 5.7518 | 2.0721 | 2.1448 | 2.1448 | 5.0790 | 5.0790 | 2.6810 | 2.6810 | 2.1446 | 2.1446 | C3 | 4.8912 | 1.4832 | 6.2008 | 3.7852 | 2.4691 | 6.9631 | 1.1040 | 1.1128 | 1.1128 | 6.4409 | 6.4409 | 4.0764 | 4.0764 | 2.7381 | 2.7381 | C4 | 1.4832 | 4.8912 | 6.2008 | 2.4691 | 3.7852 | 1.1040 | 6.9631 | 6.4409 | 6.4409 | 1.1128 | 1.1128 | 2.7381 | 2.7381 | 4.0764 | 4.0764 | C5 | 1.4883 | 2.4253 | 3.7852 | 2.4691 | 1.5485 | 3.3842 | 4.4972 | 4.1419 | 4.1419 | 2.7463 | 2.7463 | 1.1133 | 1.1133 | 2.2019 | 2.2019 | C6 | 2.4253 | 1.4883 | 2.4691 | 3.7852 | 1.5485 | 4.4972 | 3.3842 | 2.7463 | 2.7463 | 4.1419 | 4.1419 | 2.2019 | 2.2019 | 1.1133 | 1.1133 | H7 | 2.0721 | 5.7518 | 6.9631 | 1.1040 | 3.3842 | 4.4972 | 7.8075 | 7.1183 | 7.1183 | 1.8185 | 1.8185 | 3.7193 | 3.7193 | 4.6405 | 4.6405 | H8 | 5.7518 | 2.0721 | 1.1040 | 6.9631 | 4.4972 | 3.3842 | 7.8075 | 1.8185 | 1.8185 | 7.1183 | 7.1183 | 4.6405 | 4.6405 | 3.7193 | 3.7193 | H9 | 5.0790 | 2.1448 | 1.1128 | 6.4409 | 4.1419 | 2.7463 | 7.1183 | 1.8185 | 1.8185 | 6.6098 | 6.8554 | 4.3143 | 4.6814 | 2.5438 | 3.1263 | H10 | 5.0790 | 2.1448 | 1.1128 | 6.4409 | 4.1419 | 2.7463 | 7.1183 | 1.8185 | 1.8185 | 6.8554 | 6.6098 | 4.6814 | 4.3143 | 3.1263 | 2.5438 | H11 | 2.1448 | 5.0790 | 6.4409 | 1.1128 | 2.7463 | 4.1419 | 1.8185 | 7.1183 | 6.6098 | 6.8554 | 1.8185 | 2.5438 | 3.1263 | 4.3143 | 4.6814 | H12 | 2.1448 | 5.0790 | 6.4409 | 1.1128 | 2.7463 | 4.1419 | 1.8185 | 7.1183 | 6.8554 | 6.6098 | 1.8185 | 3.1263 | 2.5438 | 4.6814 | 4.3143 | H13 | 2.1446 | 2.6810 | 4.0764 | 2.7381 | 1.1133 | 2.2019 | 3.7193 | 4.6405 | 4.3143 | 4.6814 | 2.5438 | 3.1263 | 1.8161 | 2.5455 | 3.1269 | H14 | 2.1446 | 2.6810 | 4.0764 | 2.7381 | 1.1133 | 2.2019 | 3.7193 | 4.6405 | 4.6814 | 4.3143 | 3.1263 | 2.5438 | 1.8161 | 3.1269 | 2.5455 | H15 | 2.6810 | 2.1446 | 2.7381 | 4.0764 | 2.2019 | 1.1133 | 4.6405 | 3.7193 | 2.5438 | 3.1263 | 4.3143 | 4.6814 | 2.5455 | 3.1269 | 1.8161 | H16 | 2.6810 | 2.1446 | 2.7381 | 4.0764 | 2.2019 | 1.1133 | 4.6405 | 3.7193 | 3.1263 | 2.5438 | 4.6814 | 4.3143 | 3.1269 | 2.5455 | 1.8161 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C4 | H7 | 105.500 | O1 | C4 | H11 | 110.610 | |
| O1 | C4 | H12 | 110.610 | O1 | C5 | C6 | 105.980 | |
| O1 | C5 | H13 | 110.206 | O1 | C5 | H14 | 110.206 | |
| O2 | C3 | H8 | 105.500 | O2 | C3 | H9 | 110.610 | |
| O2 | C3 | H10 | 110.610 | O2 | C6 | C5 | 105.980 | |
| O2 | C6 | H15 | 110.206 | O2 | C6 | H16 | 110.206 | |
| C3 | O2 | C6 | 112.385 | C4 | O1 | C5 | 112.385 | |
| C5 | C6 | H15 | 110.558 | C5 | C6 | H16 | 110.558 | |
| C6 | C5 | H13 | 110.558 | C6 | C5 | H14 | 110.558 | |
| H7 | C4 | H11 | 110.234 | H7 | C4 | H12 | 110.234 | |
| H8 | C3 | H9 | 110.234 | H8 | C3 | H10 | 110.234 | |
| H9 | C3 | H10 | 109.593 | H11 | C4 | H12 | 109.593 | |
| H13 | C5 | H14 | 109.296 | H15 | C6 | H16 | 109.296 |
Electronic state