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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 | -307.983477 |
| Energy at 298.15K | -307.995215 |
| HF Energy | -307.046728 |
| Nuclear repulsion energy | 253.335503 |
| 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 | 3192 | 3033 | 0.00 | |||
| 2 | Ag | 3037 | 2886 | 0.00 | |||
| 3 | Ag | 3030 | 2879 | 0.00 | |||
| 4 | Ag | 1568 | 1490 | 0.00 | |||
| 5 | Ag | 1549 | 1472 | 0.00 | |||
| 6 | Ag | 1522 | 1447 | 0.00 | |||
| 7 | Ag | 1482 | 1408 | 0.00 | |||
| 8 | Ag | 1269 | 1206 | 0.00 | |||
| 9 | Ag | 1198 | 1138 | 0.00 | |||
| 10 | Ag | 1116 | 1061 | 0.00 | |||
| 11 | Ag | 1047 | 995 | 0.00 | |||
| 12 | Ag | 407 | 387 | 0.00 | |||
| 13 | Ag | 343 | 326 | 0.00 | |||
| 14 | Au | 3102 | 2947 | 16.41 | |||
| 15 | Au | 3096 | 2943 | 212.72 | |||
| 16 | Au | 1529 | 1453 | 16.82 | |||
| 17 | Au | 1266 | 1203 | 12.90 | |||
| 18 | Au | 1204 | 1144 | 3.42 | |||
| 19 | Au | 859 | 817 | 0.89 | |||
| 20 | Au | 253 | 240 | 10.35 | |||
| 21 | Au | 103 | 98 | 6.26 | |||
| 22 | Au | 69 | 66 | 5.10 | |||
| 23 | Bg | 3100 | 2946 | 0.00 | |||
| 24 | Bg | 3073 | 2920 | 0.00 | |||
| 25 | Bg | 1529 | 1453 | 0.00 | |||
| 26 | Bg | 1327 | 1261 | 0.00 | |||
| 27 | Bg | 1220 | 1159 | 0.00 | |||
| 28 | Bg | 1181 | 1122 | 0.00 | |||
| 29 | Bg | 233 | 221 | 0.00 | |||
| 30 | Bg | 121 | 115 | 0.00 | |||
| 31 | Bu | 3192 | 3033 | 56.00 | |||
| 32 | Bu | 3039 | 2888 | 131.40 | |||
| 33 | Bu | 3031 | 2880 | 75.41 | |||
| 34 | Bu | 1575 | 1496 | 3.32 | |||
| 35 | Bu | 1551 | 1474 | 26.28 | |||
| 36 | Bu | 1516 | 1441 | 1.75 | |||
| 37 | Bu | 1390 | 1321 | 19.98 | |||
| 38 | Bu | 1250 | 1188 | 133.42 | |||
| 39 | Bu | 1193 | 1134 | 222.11 | |||
| 40 | Bu | 995 | 946 | 64.29 | |||
| 41 | Bu | 521 | 495 | 3.99 | |||
| 42 | Bu | 150 | 142 | 4.60 |
| A | B | C |
|---|---|---|
| 0.62576 | 0.04345 | 0.04192 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.434 | 1.730 | 0.000 |
| O2 | -0.434 | -1.730 | 0.000 |
| C3 | 0.291 | -2.937 | 0.000 |
| C4 | -0.291 | 2.937 | 0.000 |
| C5 | -0.434 | 0.619 | 0.000 |
| C6 | 0.434 | -0.619 | 0.000 |
| H7 | 0.439 | 3.745 | 0.000 |
| H8 | -0.439 | -3.745 | 0.000 |
| H9 | 0.926 | -3.023 | 0.892 |
| H10 | 0.926 | -3.023 | -0.892 |
| H11 | -0.926 | 3.023 | 0.892 |
| H12 | -0.926 | 3.023 | -0.892 |
| H13 | -1.079 | 0.618 | 0.890 |
| H14 | -1.079 | 0.618 | -0.890 |
| H15 | 1.079 | -0.618 | 0.890 |
| H16 | 1.079 | -0.618 | -0.890 |
| O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 3.5663 | 4.6687 | 1.4081 | 1.4091 | 2.3486 | 2.0151 | 5.5435 | 4.8604 | 4.8604 | 2.0777 | 2.0777 | 2.0780 | 2.0780 | 2.5921 | 2.5921 | O2 | 3.5663 | 1.4081 | 4.6687 | 2.3486 | 1.4091 | 5.5435 | 2.0151 | 2.0777 | 2.0777 | 4.8604 | 4.8604 | 2.5921 | 2.5921 | 2.0780 | 2.0780 | C3 | 4.6687 | 1.4081 | 5.9026 | 3.6290 | 2.3222 | 6.6832 | 1.0891 | 1.0982 | 1.0982 | 6.1478 | 6.1478 | 3.9121 | 3.9121 | 2.6064 | 2.6064 | C4 | 1.4081 | 4.6687 | 5.9026 | 2.3222 | 3.6290 | 1.0891 | 6.6832 | 6.1478 | 6.1478 | 1.0982 | 1.0982 | 2.6064 | 2.6064 | 3.9121 | 3.9121 | C5 | 1.4091 | 2.3486 | 3.6290 | 2.3222 | 1.5116 | 3.2453 | 4.3637 | 3.9885 | 3.9885 | 2.6108 | 2.6108 | 1.0998 | 1.0998 | 2.1472 | 2.1472 | C6 | 2.3486 | 1.4091 | 2.3222 | 3.6290 | 1.5116 | 4.3637 | 3.2453 | 2.6108 | 2.6108 | 3.9885 | 3.9885 | 2.1472 | 2.1472 | 1.0998 | 1.0998 | H7 | 2.0151 | 5.5435 | 6.6832 | 1.0891 | 3.2453 | 4.3637 | 7.5407 | 6.8433 | 6.8433 | 1.7837 | 1.7837 | 3.5886 | 3.5886 | 4.4979 | 4.4979 | H8 | 5.5435 | 2.0151 | 1.0891 | 6.6832 | 4.3637 | 3.2453 | 7.5407 | 1.7837 | 1.7837 | 6.8433 | 6.8433 | 4.4979 | 4.4979 | 3.5886 | 3.5886 | H9 | 4.8604 | 2.0777 | 1.0982 | 6.1478 | 3.9885 | 2.6108 | 6.8433 | 1.7837 | 1.7834 | 6.3231 | 6.5698 | 4.1562 | 4.5222 | 2.4101 | 2.9975 | H10 | 4.8604 | 2.0777 | 1.0982 | 6.1478 | 3.9885 | 2.6108 | 6.8433 | 1.7837 | 1.7834 | 6.5698 | 6.3231 | 4.5222 | 4.1562 | 2.9975 | 2.4101 | H11 | 2.0777 | 4.8604 | 6.1478 | 1.0982 | 2.6108 | 3.9885 | 1.7837 | 6.8433 | 6.3231 | 6.5698 | 1.7834 | 2.4101 | 2.9975 | 4.1562 | 4.5222 | H12 | 2.0777 | 4.8604 | 6.1478 | 1.0982 | 2.6108 | 3.9885 | 1.7837 | 6.8433 | 6.5698 | 6.3231 | 1.7834 | 2.9975 | 2.4101 | 4.5222 | 4.1562 | H13 | 2.0780 | 2.5921 | 3.9121 | 2.6064 | 1.0998 | 2.1472 | 3.5886 | 4.4979 | 4.1562 | 4.5222 | 2.4101 | 2.9975 | 1.7809 | 2.4867 | 3.0587 | H14 | 2.0780 | 2.5921 | 3.9121 | 2.6064 | 1.0998 | 2.1472 | 3.5886 | 4.4979 | 4.5222 | 4.1562 | 2.9975 | 2.4101 | 1.7809 | 3.0587 | 2.4867 | H15 | 2.5921 | 2.0780 | 2.6064 | 3.9121 | 2.1472 | 1.0998 | 4.4979 | 3.5886 | 2.4101 | 2.9975 | 4.1562 | 4.5222 | 2.4867 | 3.0587 | 1.7809 | H16 | 2.5921 | 2.0780 | 2.6064 | 3.9121 | 2.1472 | 1.0998 | 4.4979 | 3.5886 | 2.9975 | 2.4101 | 4.5222 | 4.1562 | 3.0587 | 2.4867 | 1.7809 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C4 | H7 | 106.897 | O1 | C4 | H11 | 111.394 | |
| O1 | C4 | H12 | 111.394 | O1 | C5 | C6 | 107.004 | |
| O1 | C5 | H13 | 111.241 | O1 | C5 | H14 | 111.241 | |
| O2 | C3 | H8 | 106.897 | O2 | C3 | H9 | 111.394 | |
| O2 | C3 | H10 | 111.394 | O2 | C6 | C5 | 107.004 | |
| O2 | C6 | H15 | 111.241 | O2 | C6 | H16 | 111.241 | |
| C3 | O2 | C6 | 111.039 | C4 | O1 | C5 | 111.039 | |
| C5 | C6 | H15 | 109.612 | C5 | C6 | H16 | 109.612 | |
| C6 | C5 | H13 | 109.612 | C6 | C5 | H14 | 109.612 | |
| H7 | C4 | H11 | 109.267 | H7 | C4 | H12 | 109.267 | |
| H8 | C3 | H9 | 109.267 | H8 | C3 | H10 | 109.267 | |
| H9 | C3 | H10 | 108.580 | H11 | C4 | H12 | 108.580 | |
| H13 | C5 | H14 | 108.119 | H15 | C6 | H16 | 108.119 |
Electronic state