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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 | -188.788361 |
| Energy at 298.15K | |
| HF Energy | -188.104188 |
| Nuclear repulsion energy | 116.482735 |
| 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 | 3579 | 3454 | ||||
| 2 | A | 3481 | 3359 | ||||
| 3 | A | 3165 | 3054 | ||||
| 4 | A | 1752 | 1691 | ||||
| 5 | A | 1635 | 1578 | ||||
| 6 | A | 1321 | 1275 | ||||
| 7 | A | 1294 | 1249 | ||||
| 8 | A | 1052 | 1015 | ||||
| 9 | A | 932 | 899 | ||||
| 10 | A | 892 | 861 | ||||
| 11 | A | 547 | 528 | ||||
| 12 | A | 310 | 299 | ||||
| 13 | A | 255 | 246 | ||||
| 14 | B | 3579 | 3454 | ||||
| 15 | B | 3479 | 3358 | ||||
| 16 | B | 3165 | 3054 | ||||
| 17 | B | 1645 | 1588 | ||||
| 18 | B | 1388 | 1340 | ||||
| 19 | B | 1191 | 1149 | ||||
| 20 | B | 1134 | 1095 | ||||
| 21 | B | 853 | 824 | ||||
| 22 | B | 758 | 732 | ||||
| 23 | B | 339 | 327 | ||||
| 24 | B | 253 | 244 |
| A | B | C |
|---|---|---|
| 1.39449 | 0.13033 | 0.12126 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.317 | 0.599 | 0.031 |
| C2 | -0.317 | -0.599 | 0.031 |
| N3 | -0.317 | 1.870 | -0.118 |
| N4 | 0.317 | -1.870 | -0.118 |
| H5 | 1.417 | 0.640 | 0.029 |
| H6 | -1.417 | -0.640 | 0.029 |
| H7 | -1.331 | 1.761 | -0.022 |
| H8 | 1.331 | -1.761 | -0.022 |
| H9 | -0.022 | 2.496 | 0.637 |
| H10 | 0.022 | -2.496 | 0.637 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3554 | 1.4283 | 2.4733 | 1.1005 | 2.1314 | 2.0175 | 2.5694 | 2.0201 | 3.1672 | C2 | 1.3554 | 2.4733 | 1.4283 | 2.1314 | 1.1005 | 2.5694 | 2.0175 | 3.1672 | 2.0201 | N3 | 1.4283 | 2.4733 | 3.7933 | 2.1307 | 2.7447 | 1.0240 | 3.9890 | 1.0243 | 4.4435 | N4 | 2.4733 | 1.4283 | 3.7933 | 2.7447 | 2.1307 | 3.9890 | 1.0240 | 4.4435 | 1.0243 | H5 | 1.1005 | 2.1314 | 2.1307 | 2.7447 | 3.1098 | 2.9680 | 2.4040 | 2.4255 | 3.4857 | H6 | 2.1314 | 1.1005 | 2.7447 | 2.1307 | 3.1098 | 2.4040 | 2.9680 | 3.4857 | 2.4255 | H7 | 2.0175 | 2.5694 | 1.0240 | 3.9890 | 2.9680 | 2.4040 | 4.4153 | 1.6391 | 4.5154 | H8 | 2.5694 | 2.0175 | 3.9890 | 1.0240 | 2.4040 | 2.9680 | 4.4153 | 4.5154 | 1.6391 | H9 | 2.0201 | 3.1672 | 1.0243 | 4.4435 | 2.4255 | 3.4857 | 1.6391 | 4.5154 | 4.9916 | H10 | 3.1672 | 2.0201 | 4.4435 | 1.0243 | 3.4857 | 2.4255 | 4.5154 | 1.6391 | 4.9916 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.353 | C1 | C2 | H6 | 120.068 | |
| C1 | N3 | H7 | 109.607 | C1 | N3 | H9 | 109.813 | |
| C2 | C1 | N3 | 125.353 | C2 | C1 | H5 | 120.068 | |
| C2 | N4 | H8 | 109.607 | C2 | N4 | H10 | 109.813 | |
| N3 | C1 | H5 | 114.204 | N4 | C2 | H6 | 114.204 | |
| H7 | N3 | H9 | 106.297 | H8 | N4 | H10 | 106.297 |