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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 | -188.789306 |
| Energy at 298.15K | |
| HF Energy | -188.140129 |
| Nuclear repulsion energy | 117.345781 |
| 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 | 3650 | 3468 | 1.53 | |||
| 2 | A | 3546 | 3369 | 1.33 | |||
| 3 | A | 3186 | 3028 | 0.01 | |||
| 4 | A | 1752 | 1665 | 0.01 | |||
| 5 | A | 1638 | 1556 | 25.77 | |||
| 6 | A | 1335 | 1269 | 0.55 | |||
| 7 | A | 1298 | 1234 | 0.04 | |||
| 8 | A | 1052 | 1000 | 1.80 | |||
| 9 | A | 932 | 885 | 94.16 | |||
| 10 | A | 862 | 819 | 105.44 | |||
| 11 | A | 555 | 528 | 0.83 | |||
| 12 | A | 319 | 303 | 0.92 | |||
| 13 | A | 249 | 237 | 16.73 | |||
| 14 | B | 3649 | 3468 | 3.22 | |||
| 15 | B | 3544 | 3368 | 1.47 | |||
| 16 | B | 3188 | 3029 | 45.29 | |||
| 17 | B | 1648 | 1566 | 49.64 | |||
| 18 | B | 1398 | 1328 | 8.36 | |||
| 19 | B | 1201 | 1141 | 76.33 | |||
| 20 | B | 1138 | 1081 | 0.59 | |||
| 21 | B | 819 | 778 | 398.22 | |||
| 22 | B | 757 | 720 | 29.57 | |||
| 23 | B | 339 | 322 | 33.71 | |||
| 24 | B | 249 | 237 | 92.28 |
| A | B | C |
|---|---|---|
| 1.42198 | 0.13221 | 0.12291 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.594 | 0.037 |
| C2 | -0.316 | -0.594 | 0.037 |
| N3 | -0.316 | 1.854 | -0.115 |
| N4 | 0.316 | -1.854 | -0.115 |
| H5 | 1.404 | 0.633 | 0.034 |
| H6 | -1.404 | -0.633 | 0.034 |
| H7 | -1.324 | 1.765 | -0.049 |
| H8 | 1.324 | -1.765 | -0.049 |
| H9 | -0.009 | 2.508 | 0.597 |
| H10 | 0.009 | -2.508 | 0.597 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3447 | 1.4177 | 2.4520 | 1.0889 | 2.1127 | 2.0172 | 2.5665 | 2.0206 | 3.1662 | C2 | 1.3447 | 2.4520 | 1.4177 | 2.1127 | 1.0889 | 2.5665 | 2.0172 | 3.1662 | 2.0206 | N3 | 1.4177 | 2.4520 | 3.7609 | 2.1141 | 2.7189 | 1.0142 | 3.9736 | 1.0138 | 4.4309 | N4 | 2.4520 | 1.4177 | 3.7609 | 2.7189 | 2.1141 | 3.9736 | 1.0142 | 4.4309 | 1.0138 | H5 | 1.0889 | 2.1127 | 2.1141 | 2.7189 | 3.0807 | 2.9546 | 2.4014 | 2.4136 | 3.4826 | H6 | 2.1127 | 1.0889 | 2.7189 | 2.1141 | 3.0807 | 2.4014 | 2.9546 | 3.4826 | 2.4136 | H7 | 2.0172 | 2.5665 | 1.0142 | 3.9736 | 2.9546 | 2.4014 | 4.4130 | 1.6424 | 4.5222 | H8 | 2.5665 | 2.0172 | 3.9736 | 1.0142 | 2.4014 | 2.9546 | 4.4130 | 4.5222 | 1.6424 | H9 | 2.0206 | 3.1662 | 1.0138 | 4.4309 | 2.4136 | 3.4826 | 1.6424 | 4.5222 | 5.0153 | H10 | 3.1662 | 2.0206 | 4.4309 | 1.0138 | 3.4826 | 2.4136 | 4.5222 | 1.6424 | 5.0153 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.128 | C1 | C2 | H6 | 120.117 | |
| C1 | N3 | H7 | 110.995 | C1 | N3 | H9 | 111.316 | |
| C2 | C1 | N3 | 125.128 | C2 | C1 | H5 | 120.117 | |
| C2 | N4 | H8 | 110.995 | C2 | N4 | H10 | 111.316 | |
| N3 | C1 | H5 | 114.358 | N4 | C2 | H6 | 114.358 | |
| H7 | N3 | H9 | 108.168 | H8 | N4 | H10 | 108.168 |