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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 | -188.735250 |
| Energy at 298.15K | |
| HF Energy | -188.079116 |
| Nuclear repulsion energy | 116.921001 |
| 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 | 3564 | 3460 | ||||
| 2 | A | 3465 | 3364 | ||||
| 3 | A | 3159 | 3067 | ||||
| 4 | A | 1777 | 1725 | ||||
| 5 | A | 1694 | 1644 | ||||
| 6 | A | 1357 | 1317 | ||||
| 7 | A | 1308 | 1270 | ||||
| 8 | A | 1063 | 1032 | ||||
| 9 | A | 931 | 904 | ||||
| 10 | A | 891 | 865 | ||||
| 11 | A | 554 | 538 | ||||
| 12 | A | 309 | 300 | ||||
| 13 | A | 251 | 244 | ||||
| 14 | B | 3564 | 3459 | ||||
| 15 | B | 3464 | 3363 | ||||
| 16 | B | 3159 | 3067 | ||||
| 17 | B | 1705 | 1655 | ||||
| 18 | B | 1422 | 1380 | ||||
| 19 | B | 1198 | 1163 | ||||
| 20 | B | 1156 | 1122 | ||||
| 21 | B | 848 | 823 | ||||
| 22 | B | 757 | 734 | ||||
| 23 | B | 337 | 327 | ||||
| 24 | B | 247 | 240 |
| A | B | C |
|---|---|---|
| 1.40739 | 0.13144 | 0.12222 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.317 | 0.593 | 0.033 |
| C2 | -0.317 | -0.593 | 0.033 |
| N3 | -0.317 | 1.860 | -0.113 |
| N4 | 0.317 | -1.860 | -0.113 |
| H5 | 1.409 | 0.641 | 0.030 |
| H6 | -1.409 | -0.641 | 0.030 |
| H7 | -1.332 | 1.766 | -0.059 |
| H8 | 1.332 | -1.766 | -0.059 |
| H9 | -0.026 | 2.506 | 0.622 |
| H10 | 0.026 | -2.506 | 0.622 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3449 | 1.4247 | 2.4575 | 1.0929 | 2.1217 | 2.0262 | 2.5699 | 2.0305 | 3.1676 | C2 | 1.3449 | 2.4575 | 1.4247 | 2.1217 | 1.0929 | 2.5699 | 2.0262 | 3.1676 | 2.0305 | N3 | 1.4247 | 2.4575 | 3.7740 | 2.1182 | 2.7328 | 1.0210 | 3.9842 | 1.0210 | 4.4407 | N4 | 2.4575 | 1.4247 | 3.7740 | 2.7328 | 2.1182 | 3.9842 | 1.0210 | 4.4407 | 1.0210 | H5 | 1.0929 | 2.1217 | 2.1182 | 2.7328 | 3.0957 | 2.9646 | 2.4099 | 2.4261 | 3.4878 | H6 | 2.1217 | 1.0929 | 2.7328 | 2.1182 | 3.0957 | 2.4099 | 2.9646 | 3.4878 | 2.4261 | H7 | 2.0262 | 2.5699 | 1.0210 | 3.9842 | 2.9646 | 2.4099 | 4.4246 | 1.6487 | 4.5340 | H8 | 2.5699 | 2.0262 | 3.9842 | 1.0210 | 2.4099 | 2.9646 | 4.4246 | 4.5340 | 1.6487 | H9 | 2.0305 | 3.1676 | 1.0210 | 4.4407 | 2.4261 | 3.4878 | 1.6487 | 4.5340 | 5.0118 | H10 | 3.1676 | 2.0305 | 4.4407 | 1.0210 | 3.4878 | 2.4261 | 4.5340 | 1.6487 | 5.0118 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.056 | C1 | C2 | H6 | 120.653 | |
| C1 | N3 | H7 | 110.811 | C1 | N3 | H9 | 111.170 | |
| C2 | C1 | N3 | 125.056 | C2 | C1 | H5 | 120.653 | |
| C2 | N4 | H8 | 110.811 | C2 | N4 | H10 | 111.170 | |
| N3 | C1 | H5 | 113.920 | N4 | C2 | H6 | 113.920 | |
| H7 | N3 | H9 | 107.688 | H8 | N4 | H10 | 107.688 |