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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.752083 |
| Energy at 298.15K | |
| HF Energy | -188.105432 |
| Nuclear repulsion energy | 116.813649 |
| 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 | 3632 | 3443 | 0.57 | |||
| 2 | A | 3541 | 3356 | 1.15 | |||
| 3 | A | 3201 | 3034 | 0.01 | |||
| 4 | A | 1803 | 1709 | 0.02 | |||
| 5 | A | 1656 | 1569 | 22.65 | |||
| 6 | A | 1344 | 1274 | 0.74 | |||
| 7 | A | 1310 | 1242 | 0.12 | |||
| 8 | A | 1066 | 1011 | 2.21 | |||
| 9 | A | 953 | 903 | 75.58 | |||
| 10 | A | 898 | 852 | 73.84 | |||
| 11 | A | 557 | 528 | 0.42 | |||
| 12 | A | 313 | 297 | 0.30 | |||
| 13 | A | 256 | 243 | 14.73 | |||
| 14 | B | 3631 | 3442 | 0.76 | |||
| 15 | B | 3539 | 3355 | 0.11 | |||
| 16 | B | 3201 | 3034 | 46.13 | |||
| 17 | B | 1665 | 1578 | 35.49 | |||
| 18 | B | 1408 | 1334 | 11.33 | |||
| 19 | B | 1204 | 1141 | 67.67 | |||
| 20 | B | 1149 | 1089 | 0.27 | |||
| 21 | B | 864 | 819 | 359.75 | |||
| 22 | B | 784 | 743 | 42.17 | |||
| 23 | B | 340 | 322 | 35.58 | |||
| 24 | B | 256 | 243 | 84.59 |
| A | B | C |
|---|---|---|
| 1.40626 | 0.13104 | 0.12190 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.595 | 0.025 |
| C2 | -0.316 | -0.595 | 0.025 |
| N3 | -0.316 | 1.865 | -0.113 |
| N4 | 0.316 | -1.865 | -0.113 |
| H5 | 1.414 | 0.635 | 0.022 |
| H6 | -1.414 | -0.635 | 0.022 |
| H7 | -1.327 | 1.763 | -0.020 |
| H8 | 1.327 | -1.763 | -0.020 |
| H9 | -0.016 | 2.488 | 0.639 |
| H10 | 0.016 | -2.488 | 0.639 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3474 | 1.4260 | 2.4642 | 1.0980 | 2.1227 | 2.0169 | 2.5658 | 2.0181 | 3.1580 | C2 | 1.3474 | 2.4642 | 1.4260 | 2.1227 | 1.0980 | 2.5658 | 2.0169 | 3.1580 | 2.0181 | N3 | 1.4260 | 2.4642 | 3.7842 | 2.1269 | 2.7343 | 1.0205 | 3.9844 | 1.0210 | 4.4307 | N4 | 2.4642 | 1.4260 | 3.7842 | 2.7343 | 2.1269 | 3.9844 | 1.0205 | 4.4307 | 1.0210 | H5 | 1.0980 | 2.1227 | 2.1269 | 2.7343 | 3.0996 | 2.9641 | 2.4002 | 2.4203 | 3.4769 | H6 | 2.1227 | 1.0980 | 2.7343 | 2.1269 | 3.0996 | 2.4002 | 2.9641 | 3.4769 | 2.4203 | H7 | 2.0169 | 2.5658 | 1.0205 | 3.9844 | 2.9641 | 2.4002 | 4.4136 | 1.6365 | 4.5069 | H8 | 2.5658 | 2.0169 | 3.9844 | 1.0205 | 2.4002 | 2.9641 | 4.4136 | 4.5069 | 1.6365 | H9 | 2.0181 | 3.1580 | 1.0210 | 4.4307 | 2.4203 | 3.4769 | 1.6365 | 4.5069 | 4.9766 | H10 | 3.1580 | 2.0181 | 4.4307 | 1.0210 | 3.4769 | 2.4203 | 4.5069 | 1.6365 | 4.9766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.344 | C1 | C2 | H6 | 120.115 | |
| C1 | N3 | H7 | 109.949 | C1 | N3 | H9 | 110.018 | |
| C2 | C1 | N3 | 125.344 | C2 | C1 | H5 | 120.115 | |
| C2 | N4 | H8 | 109.949 | C2 | N4 | H10 | 110.018 | |
| N3 | C1 | H5 | 114.218 | N4 | C2 | H6 | 114.218 | |
| H7 | N3 | H9 | 106.571 | H8 | N4 | H10 | 106.571 |