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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 | -188.981779 |
| Energy at 298.15K | |
| HF Energy | -188.163105 |
| Nuclear repulsion energy | 117.341374 |
| 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 | 3599 | 3509 | ||||
| 2 | A | 3505 | 3417 | ||||
| 3 | A | 3157 | 3078 | ||||
| 4 | A | 1749 | 1705 | ||||
| 5 | A | 1644 | 1603 | ||||
| 6 | A | 1332 | 1298 | ||||
| 7 | A | 1288 | 1256 | ||||
| 8 | A | 1040 | 1014 | ||||
| 9 | A | 933 | 909 | ||||
| 10 | A | 845 | 823 | ||||
| 11 | A | 546 | 533 | ||||
| 12 | A | 310 | 302 | ||||
| 13 | A | 242 | 236 | ||||
| 14 | B | 3599 | 3508 | ||||
| 15 | B | 3504 | 3415 | ||||
| 16 | B | 3159 | 3079 | ||||
| 17 | B | 1653 | 1611 | ||||
| 18 | B | 1393 | 1358 | ||||
| 19 | B | 1176 | 1146 | ||||
| 20 | B | 1131 | 1103 | ||||
| 21 | B | 822 | 801 | ||||
| 22 | B | 762 | 743 | ||||
| 23 | B | 333 | 325 | ||||
| 24 | B | 242 | 236 |
| A | B | C |
|---|---|---|
| 1.42558 | 0.13207 | 0.12280 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.591 | 0.031 |
| C2 | -0.316 | -0.591 | 0.031 |
| N3 | -0.316 | 1.856 | -0.112 |
| N4 | 0.316 | -1.856 | -0.112 |
| H5 | 1.402 | 0.630 | 0.031 |
| H6 | -1.402 | -0.630 | 0.031 |
| H7 | -1.323 | 1.767 | -0.039 |
| H8 | 1.323 | -1.767 | -0.039 |
| H9 | -0.009 | 2.501 | 0.606 |
| H10 | 0.009 | -2.501 | 0.606 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3407 | 1.4218 | 2.4515 | 1.0859 | 2.1076 | 2.0183 | 2.5646 | 2.0208 | 3.1599 | C2 | 1.3407 | 2.4515 | 1.4218 | 2.1076 | 1.0859 | 2.5646 | 2.0183 | 3.1599 | 2.0208 | N3 | 1.4218 | 2.4515 | 3.7661 | 2.1155 | 2.7166 | 1.0129 | 3.9773 | 1.0127 | 4.4278 | N4 | 2.4515 | 1.4218 | 3.7661 | 2.7166 | 2.1155 | 3.9773 | 1.0129 | 4.4278 | 1.0127 | H5 | 1.0859 | 2.1076 | 2.1155 | 2.7166 | 3.0732 | 2.9527 | 2.3992 | 2.4123 | 3.4746 | H6 | 2.1076 | 1.0859 | 2.7166 | 2.1155 | 3.0732 | 2.3992 | 2.9527 | 3.4746 | 2.4123 | H7 | 2.0183 | 2.5646 | 1.0129 | 3.9773 | 2.9527 | 2.3992 | 4.4141 | 1.6376 | 4.5168 | H8 | 2.5646 | 2.0183 | 3.9773 | 1.0129 | 2.3992 | 2.9527 | 4.4141 | 4.5168 | 1.6376 | H9 | 2.0208 | 3.1599 | 1.0127 | 4.4278 | 2.4123 | 3.4746 | 1.6376 | 4.5168 | 5.0016 | H10 | 3.1599 | 2.0208 | 4.4278 | 1.0127 | 3.4746 | 2.4123 | 4.5168 | 1.6376 | 5.0016 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.076 | C1 | C2 | H6 | 120.213 | |
| C1 | N3 | H7 | 110.870 | C1 | N3 | H9 | 111.101 | |
| C2 | C1 | N3 | 125.076 | C2 | C1 | H5 | 120.213 | |
| C2 | N4 | H8 | 110.870 | C2 | N4 | H10 | 111.101 | |
| N3 | C1 | H5 | 114.375 | N4 | C2 | H6 | 114.375 | |
| H7 | N3 | H9 | 107.891 | H8 | N4 | H10 | 107.891 |