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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 | -34.058110 |
| Energy at 298.15K | |
| HF Energy | -33.701289 |
| Nuclear repulsion energy | 64.911994 |
| 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 | 3701 | 3576 | 1.73 | |||
| 2 | A | 3563 | 3443 | 0.55 | |||
| 3 | A | 3170 | 3063 | 0.01 | |||
| 4 | A | 1714 | 1656 | 4.66 | |||
| 5 | A | 1669 | 1613 | 15.22 | |||
| 6 | A | 1320 | 1275 | 0.41 | |||
| 7 | A | 1265 | 1222 | 0.96 | |||
| 8 | A | 1005 | 971 | 0.79 | |||
| 9 | A | 904 | 873 | 108.89 | |||
| 10 | A | 625 | 604 | 399.63 | |||
| 11 | A | 529 | 511 | 13.98 | |||
| 12 | A | 314 | 303 | 1.88 | |||
| 13 | A | 227 | 219 | 34.83 | |||
| 14 | B | 3701 | 3576 | 3.50 | |||
| 15 | B | 3561 | 3441 | 7.12 | |||
| 16 | B | 3174 | 3067 | 75.95 | |||
| 17 | B | 1704 | 1646 | 85.57 | |||
| 18 | B | 1373 | 1326 | 3.11 | |||
| 19 | B | 1165 | 1126 | 126.25 | |||
| 20 | B | 1102 | 1065 | 2.85 | |||
| 21 | B | 721 | 697 | 22.83 | |||
| 22 | B | 562 | 543 | 426.51 | |||
| 23 | B | 315 | 304 | 18.40 | |||
| 24 | B | 191 | 184 | 156.21 |
| A | B | C |
|---|---|---|
| 1.35813 | 0.12475 | 0.11576 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.333 | 0.614 | 0.059 |
| C2 | -0.333 | -0.614 | 0.059 |
| N3 | -0.333 | 1.898 | -0.101 |
| N4 | 0.333 | -1.898 | -0.101 |
| H5 | 1.433 | 0.666 | 0.055 |
| H6 | -1.433 | -0.666 | 0.055 |
| H7 | -1.350 | 1.868 | -0.208 |
| H8 | 1.350 | -1.868 | -0.208 |
| H9 | -0.005 | 2.656 | 0.502 |
| H10 | 0.005 | -2.656 | 0.502 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3967 | 1.4546 | 2.5170 | 1.1017 | 2.1806 | 2.1151 | 2.6955 | 2.1165 | 3.3161 | C2 | 1.3967 | 2.5170 | 1.4546 | 2.1806 | 1.1017 | 2.6955 | 2.1151 | 3.3161 | 2.1165 | N3 | 1.4546 | 2.5170 | 3.8535 | 2.1587 | 2.7940 | 1.0234 | 4.1257 | 1.0225 | 4.6058 | N4 | 2.5170 | 1.4546 | 3.8535 | 2.7940 | 2.1587 | 4.1257 | 1.0234 | 4.6058 | 1.0225 | H5 | 1.1017 | 2.1806 | 2.1587 | 2.7940 | 3.1601 | 3.0429 | 2.5483 | 2.4957 | 3.6430 | H6 | 2.1806 | 1.1017 | 2.7940 | 2.1587 | 3.1601 | 2.5483 | 3.0429 | 3.6430 | 2.4957 | H7 | 2.1151 | 2.6955 | 1.0234 | 4.1257 | 3.0429 | 2.5483 | 4.6090 | 1.7131 | 4.7752 | H8 | 2.6955 | 2.1151 | 4.1257 | 1.0234 | 2.5483 | 3.0429 | 4.6090 | 4.7752 | 1.7131 | H9 | 2.1165 | 3.3161 | 1.0225 | 4.6058 | 2.4957 | 3.6430 | 1.7131 | 4.7752 | 5.3118 | H10 | 3.3161 | 2.1165 | 4.6058 | 1.0225 | 3.6430 | 2.4957 | 4.7752 | 1.7131 | 5.3118 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 123.936 | C1 | C2 | H6 | 121.119 | |
| C1 | N3 | H7 | 116.111 | C1 | N3 | H9 | 116.302 | |
| C2 | C1 | N3 | 123.936 | C2 | C1 | H5 | 121.119 | |
| C2 | N4 | H8 | 116.111 | C2 | N4 | H10 | 116.302 | |
| N3 | C1 | H5 | 114.529 | N4 | C2 | H6 | 114.529 | |
| H7 | N3 | H9 | 113.722 | H8 | N4 | H10 | 113.722 |