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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 | -337.661305 |
| Energy at 298.15K | -337.667493 |
| HF Energy | -336.721996 |
| Nuclear repulsion energy | 233.245292 |
| 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 | 3771 | 3569 | 0.00 | |||
| 2 | Ag | 3637 | 3443 | 0.00 | |||
| 3 | Ag | 1889 | 1788 | 0.00 | |||
| 4 | Ag | 1658 | 1570 | 0.00 | |||
| 5 | Ag | 1486 | 1407 | 0.00 | |||
| 6 | Ag | 1140 | 1079 | 0.00 | |||
| 7 | Ag | 799 | 756 | 0.00 | |||
| 8 | Ag | 549 | 520 | 0.00 | |||
| 9 | Ag | 416 | 394 | 0.00 | |||
| 10 | Au | 681 | 644 | 3.06 | |||
| 11 | Au | 468 | 443 | 148.33 | |||
| 12 | Au | 310 | 294 | 491.43 | |||
| 13 | Au | 70 | 66 | 0.42 | |||
| 14 | Bg | 812 | 769 | 0.00 | |||
| 15 | Bg | 659 | 624 | 0.00 | |||
| 16 | Bg | 287 | 272 | 0.00 | |||
| 17 | Bu | 3772 | 3570 | 170.32 | |||
| 18 | Bu | 3638 | 3443 | 168.79 | |||
| 19 | Bu | 1859 | 1759 | 659.31 | |||
| 20 | Bu | 1642 | 1554 | 347.75 | |||
| 21 | Bu | 1362 | 1289 | 157.07 | |||
| 22 | Bu | 1128 | 1068 | 8.81 | |||
| 23 | Bu | 585 | 553 | 28.53 | |||
| 24 | Bu | 293 | 277 | 37.47 |
| A | B | C |
|---|---|---|
| 0.18811 | 0.12429 | 0.07484 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.770 | 0.000 |
| C2 | 0.000 | -0.770 | 0.000 |
| O3 | 1.043 | 1.410 | 0.000 |
| O4 | -1.043 | -1.410 | 0.000 |
| N5 | -1.247 | 1.276 | 0.000 |
| N6 | 1.247 | -1.276 | 0.000 |
| H7 | -1.382 | 2.277 | 0.000 |
| H8 | -2.035 | 0.644 | 0.000 |
| H9 | 1.382 | -2.277 | 0.000 |
| H10 | 2.035 | -0.644 | 0.000 |
| C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5395 | 1.2240 | 2.4163 | 1.3456 | 2.3960 | 2.0449 | 2.0384 | 3.3453 | 2.4774 | C2 | 1.5395 | 2.4163 | 1.2240 | 2.3960 | 1.3456 | 3.3453 | 2.4774 | 2.0449 | 2.0384 | O3 | 1.2240 | 2.4163 | 3.5076 | 2.2939 | 2.6937 | 2.5761 | 3.1719 | 3.7017 | 2.2801 | O4 | 2.4163 | 1.2240 | 3.5076 | 2.6937 | 2.2939 | 3.7017 | 2.2801 | 2.5761 | 3.1719 | N5 | 1.3456 | 2.3960 | 2.2939 | 2.6937 | 3.5683 | 1.0093 | 1.0105 | 4.4198 | 3.8017 | N6 | 2.3960 | 1.3456 | 2.6937 | 2.2939 | 3.5683 | 4.4198 | 3.8017 | 1.0093 | 1.0105 | H7 | 2.0449 | 3.3453 | 2.5761 | 3.7017 | 1.0093 | 4.4198 | 1.7581 | 5.3268 | 4.4949 | H8 | 2.0384 | 2.4774 | 3.1719 | 2.2801 | 1.0105 | 3.8017 | 1.7581 | 4.4949 | 4.2680 | H9 | 3.3453 | 2.0449 | 3.7017 | 2.5761 | 4.4198 | 1.0093 | 5.3268 | 4.4949 | 1.7581 | H10 | 2.4774 | 2.0384 | 2.2801 | 3.1719 | 3.8017 | 1.0105 | 4.4949 | 4.2680 | 1.7581 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 121.517 | C1 | C2 | N6 | 112.117 | |
| C1 | N5 | H7 | 119.851 | C1 | N5 | H8 | 119.126 | |
| C2 | C1 | O3 | 121.517 | C2 | C1 | N5 | 112.117 | |
| C2 | N6 | H9 | 119.851 | C2 | N6 | H10 | 119.126 | |
| O3 | C1 | N5 | 126.367 | O4 | C2 | N6 | 126.367 | |
| H7 | N5 | H8 | 121.023 | H9 | N6 | H10 | 121.023 |
Electronic state