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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 | -307.480984 |
| Energy at 298.15K | -307.492271 |
| HF Energy | -306.890237 |
| Nuclear repulsion energy | 244.919203 |
| 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 | 3174 | 3064 | 0.00 | |||
| 2 | Ag | 3018 | 2913 | 0.00 | |||
| 3 | Ag | 3001 | 2896 | 0.00 | |||
| 4 | Ag | 1553 | 1499 | 0.00 | |||
| 5 | Ag | 1539 | 1485 | 0.00 | |||
| 6 | Ag | 1493 | 1441 | 0.00 | |||
| 7 | Ag | 1451 | 1401 | 0.00 | |||
| 8 | Ag | 1207 | 1166 | 0.00 | |||
| 9 | Ag | 1122 | 1083 | 0.00 | |||
| 10 | Ag | 1046 | 1010 | 0.00 | |||
| 11 | Ag | 916 | 884 | 0.00 | |||
| 12 | Ag | 370 | 357 | 0.00 | |||
| 13 | Ag | 310 | 299 | 0.00 | |||
| 14 | Au | 3098 | 2991 | 92.15 | |||
| 15 | Au | 3091 | 2984 | 159.10 | |||
| 16 | Au | 1524 | 1471 | 16.03 | |||
| 17 | Au | 1206 | 1164 | 13.70 | |||
| 18 | Au | 1146 | 1106 | 1.21 | |||
| 19 | Au | 871 | 841 | 0.01 | |||
| 20 | Au | 214 | 206 | 14.58 | |||
| 21 | Au | 92 | 89 | 14.01 | |||
| 22 | Au | 59 | 57 | 10.15 | |||
| 23 | Bg | 3091 | 2984 | 0.00 | |||
| 24 | Bg | 3073 | 2967 | 0.00 | |||
| 25 | Bg | 1524 | 1472 | 0.00 | |||
| 26 | Bg | 1307 | 1262 | 0.00 | |||
| 27 | Bg | 1164 | 1124 | 0.00 | |||
| 28 | Bg | 1133 | 1094 | 0.00 | |||
| 29 | Bg | 201 | 194 | 0.00 | |||
| 30 | Bg | 100 | 96 | 0.00 | |||
| 31 | Bu | 3174 | 3064 | 66.75 | |||
| 32 | Bu | 3020 | 2915 | 102.22 | |||
| 33 | Bu | 3000 | 2896 | 132.96 | |||
| 34 | Bu | 1557 | 1503 | 2.90 | |||
| 35 | Bu | 1539 | 1485 | 17.60 | |||
| 36 | Bu | 1487 | 1435 | 3.31 | |||
| 37 | Bu | 1368 | 1321 | 17.32 | |||
| 38 | Bu | 1184 | 1143 | 32.71 | |||
| 39 | Bu | 1079 | 1041 | 232.44 | |||
| 40 | Bu | 849 | 819 | 40.74 | |||
| 41 | Bu | 476 | 460 | 7.09 | |||
| 42 | Bu | 138 | 133 | 8.85 |
| A | B | C |
|---|---|---|
| 0.59525 | 0.04033 | 0.03892 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.428 | 1.172 | 0.000 |
| O2 | -1.428 | -1.172 | 0.000 |
| C3 | -1.604 | -2.641 | 0.000 |
| C4 | 1.604 | 2.641 | 0.000 |
| C5 | 0.000 | 0.768 | 0.000 |
| C6 | 0.000 | -0.768 | 0.000 |
| H7 | 2.690 | 2.806 | 0.000 |
| H8 | -2.690 | -2.806 | 0.000 |
| H9 | -1.150 | -3.089 | 0.904 |
| H10 | -1.150 | -3.089 | -0.904 |
| H11 | 1.150 | 3.089 | 0.904 |
| H12 | 1.150 | 3.089 | -0.904 |
| H13 | -0.509 | 1.157 | 0.903 |
| H14 | -0.509 | 1.157 | -0.903 |
| H15 | 0.509 | -1.157 | 0.903 |
| H16 | 0.509 | -1.157 | -0.903 |
| O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 3.6947 | 4.8710 | 1.4793 | 1.4840 | 2.4091 | 2.0647 | 5.7255 | 5.0615 | 5.0615 | 2.1381 | 2.1381 | 2.1373 | 2.1373 | 2.6618 | 2.6618 | O2 | 3.6947 | 1.4793 | 4.8710 | 2.4091 | 1.4840 | 5.7255 | 2.0647 | 2.1381 | 2.1381 | 5.0615 | 5.0615 | 2.6618 | 2.6618 | 2.1373 | 2.1373 | C3 | 4.8710 | 1.4793 | 6.1790 | 3.7674 | 2.4653 | 6.9356 | 1.0985 | 1.1066 | 1.1066 | 6.4211 | 6.4211 | 4.0543 | 4.0543 | 2.7350 | 2.7350 | C4 | 1.4793 | 4.8710 | 6.1790 | 2.4653 | 3.7674 | 1.0985 | 6.9356 | 6.4211 | 6.4211 | 1.1066 | 1.1066 | 2.7350 | 2.7350 | 4.0543 | 4.0543 | C5 | 1.4840 | 2.4091 | 3.7674 | 2.4653 | 1.5367 | 3.3745 | 4.4735 | 4.1255 | 4.1255 | 2.7433 | 2.7433 | 1.1073 | 1.1073 | 2.1868 | 2.1868 | C6 | 2.4091 | 1.4840 | 2.4653 | 3.7674 | 1.5367 | 4.4735 | 3.3745 | 2.7433 | 2.7433 | 4.1255 | 4.1255 | 2.1868 | 2.1868 | 1.1073 | 1.1073 | H7 | 2.0647 | 5.7255 | 6.9356 | 1.0985 | 3.3745 | 4.4735 | 7.7742 | 7.0933 | 7.0933 | 1.8080 | 1.8080 | 3.7103 | 3.7103 | 4.6131 | 4.6131 | H8 | 5.7255 | 2.0647 | 1.0985 | 6.9356 | 4.4735 | 3.3745 | 7.7742 | 1.8080 | 1.8080 | 7.0933 | 7.0933 | 4.6131 | 4.6131 | 3.7103 | 3.7103 | H9 | 5.0615 | 2.1381 | 1.1066 | 6.4211 | 4.1255 | 2.7433 | 7.0933 | 1.8080 | 1.8078 | 6.5926 | 6.8359 | 4.2945 | 4.6593 | 2.5464 | 3.1225 | H10 | 5.0615 | 2.1381 | 1.1066 | 6.4211 | 4.1255 | 2.7433 | 7.0933 | 1.8080 | 1.8078 | 6.8359 | 6.5926 | 4.6593 | 4.2945 | 3.1225 | 2.5464 | H11 | 2.1381 | 5.0615 | 6.4211 | 1.1066 | 2.7433 | 4.1255 | 1.8080 | 7.0933 | 6.5926 | 6.8359 | 1.8078 | 2.5464 | 3.1225 | 4.2945 | 4.6593 | H12 | 2.1381 | 5.0615 | 6.4211 | 1.1066 | 2.7433 | 4.1255 | 1.8080 | 7.0933 | 6.8359 | 6.5926 | 1.8078 | 3.1225 | 2.5464 | 4.6593 | 4.2945 | H13 | 2.1373 | 2.6618 | 4.0543 | 2.7350 | 1.1073 | 2.1868 | 3.7103 | 4.6131 | 4.2945 | 4.6593 | 2.5464 | 3.1225 | 1.8067 | 2.5281 | 3.1073 | H14 | 2.1373 | 2.6618 | 4.0543 | 2.7350 | 1.1073 | 2.1868 | 3.7103 | 4.6131 | 4.6593 | 4.2945 | 3.1225 | 2.5464 | 1.8067 | 3.1073 | 2.5281 | H15 | 2.6618 | 2.1373 | 2.7350 | 4.0543 | 2.1868 | 1.1073 | 4.6131 | 3.7103 | 2.5464 | 3.1225 | 4.2945 | 4.6593 | 2.5281 | 3.1073 | 1.8067 | H16 | 2.6618 | 2.1373 | 2.7350 | 4.0543 | 2.1868 | 1.1073 | 4.6131 | 3.7103 | 3.1225 | 2.5464 | 4.6593 | 4.2945 | 3.1073 | 2.5281 | 1.8067 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C4 | H7 | 105.494 | O1 | C4 | H11 | 110.723 | |
| O1 | C4 | H12 | 110.723 | O1 | C5 | C6 | 105.779 | |
| O1 | C5 | H13 | 110.291 | O1 | C5 | H14 | 110.291 | |
| O2 | C3 | H8 | 105.494 | O2 | C3 | H9 | 110.723 | |
| O2 | C3 | H10 | 110.723 | O2 | C6 | C5 | 105.779 | |
| O2 | C6 | H15 | 110.291 | O2 | C6 | H16 | 110.291 | |
| C3 | O2 | C6 | 112.598 | C4 | O1 | C5 | 112.598 | |
| C5 | C6 | H15 | 110.553 | C5 | C6 | H16 | 110.553 | |
| C6 | C5 | H13 | 110.553 | C6 | C5 | H14 | 110.553 | |
| H7 | C4 | H11 | 110.155 | H7 | C4 | H12 | 110.155 | |
| H8 | C3 | H9 | 110.155 | H8 | C3 | H10 | 110.155 | |
| H9 | C3 | H10 | 109.532 | H11 | C4 | H12 | 109.532 | |
| H13 | C5 | H14 | 109.334 | H15 | C6 | H16 | 109.334 |
Electronic state