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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.885790 |
| Energy at 298.15K | |
| HF Energy | -188.111616 |
| Nuclear repulsion energy | 117.252980 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3628 | 3628 | ||||
| 2 | A | 3532 | 3532 | ||||
| 3 | A | 3183 | 3183 | ||||
| 4 | A | 1763 | 1763 | ||||
| 5 | A | 1662 | 1662 | ||||
| 6 | A | 1343 | 1343 | ||||
| 7 | A | 1299 | 1299 | ||||
| 8 | A | 1047 | 1047 | ||||
| 9 | A | 953 | 953 | ||||
| 10 | A | 865 | 865 | ||||
| 11 | A | 551 | 551 | ||||
| 12 | A | 315 | 315 | ||||
| 13 | A | 251 | 251 | ||||
| 14 | B | 3627 | 3627 | ||||
| 15 | B | 3531 | 3531 | ||||
| 16 | B | 3184 | 3184 | ||||
| 17 | B | 1671 | 1671 | ||||
| 18 | B | 1406 | 1406 | ||||
| 19 | B | 1189 | 1189 | ||||
| 20 | B | 1138 | 1138 | ||||
| 21 | B | 838 | 838 | ||||
| 22 | B | 777 | 777 | ||||
| 23 | B | 338 | 338 | ||||
| 24 | B | 251 | 251 |
| A | B | C |
|---|---|---|
| 1.42420 | 0.13186 | 0.12262 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.591 | 0.028 |
| C2 | -0.316 | -0.591 | 0.028 |
| N3 | -0.316 | 1.858 | -0.112 |
| N4 | 0.316 | -1.858 | -0.112 |
| H5 | 1.403 | 0.636 | 0.029 |
| H6 | -1.403 | -0.636 | 0.029 |
| H7 | -1.323 | 1.768 | -0.031 |
| H8 | 1.323 | -1.768 | -0.031 |
| H9 | -0.007 | 2.498 | 0.613 |
| H10 | 0.007 | -2.498 | 0.613 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3407 | 1.4225 | 2.4536 | 1.0881 | 2.1120 | 2.0185 | 2.5663 | 2.0201 | 3.1590 | C2 | 1.3407 | 2.4536 | 1.4225 | 2.1120 | 1.0881 | 2.5663 | 2.0185 | 3.1590 | 2.0201 | N3 | 1.4225 | 2.4536 | 3.7699 | 2.1136 | 2.7247 | 1.0145 | 3.9805 | 1.0144 | 4.4277 | N4 | 2.4536 | 1.4225 | 3.7699 | 2.7247 | 2.1136 | 3.9805 | 1.0145 | 4.4277 | 1.0144 | H5 | 1.0881 | 2.1120 | 2.1136 | 2.7247 | 3.0809 | 2.9524 | 2.4065 | 2.4075 | 3.4800 | H6 | 2.1120 | 1.0881 | 2.7247 | 2.1136 | 3.0809 | 2.4065 | 2.9524 | 3.4800 | 2.4075 | H7 | 2.0185 | 2.5663 | 1.0145 | 3.9805 | 2.9524 | 2.4065 | 4.4170 | 1.6363 | 4.5148 | H8 | 2.5663 | 2.0185 | 3.9805 | 1.0145 | 2.4065 | 2.9524 | 4.4170 | 4.5148 | 1.6363 | H9 | 2.0201 | 3.1590 | 1.0144 | 4.4277 | 2.4075 | 3.4800 | 1.6363 | 4.5148 | 4.9955 | H10 | 3.1590 | 2.0201 | 4.4277 | 1.0144 | 3.4800 | 2.4075 | 4.5148 | 1.6363 | 4.9955 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.206 | C1 | C2 | H6 | 120.465 | |
| C1 | N3 | H7 | 110.729 | C1 | N3 | H9 | 110.875 | |
| C2 | C1 | N3 | 125.206 | C2 | C1 | H5 | 120.465 | |
| C2 | N4 | H8 | 110.729 | C2 | N4 | H10 | 110.875 | |
| N3 | C1 | H5 | 114.011 | N4 | C2 | H6 | 114.011 | |
| H7 | N3 | H9 | 107.512 | H8 | N4 | H10 | 107.512 |