| |
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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -149.496087 |
| Energy at 298.15K | -149.501545 |
| HF Energy | -149.075326 |
| Nuclear repulsion energy | 72.267165 |
| 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 | 3789 | 3500 | 27.02 | |||
| 2 | A | 3673 | 3393 | 25.38 | |||
| 3 | A | 3620 | 3344 | 0.92 | |||
| 4 | A | 3186 | 2943 | 49.83 | |||
| 5 | A | 1847 | 1706 | 246.95 | |||
| 6 | A | 1719 | 1588 | 42.09 | |||
| 7 | A | 1505 | 1390 | 27.77 | |||
| 8 | A | 1403 | 1295 | 25.32 | |||
| 9 | A | 1179 | 1089 | 66.05 | |||
| 10 | A | 1150 | 1062 | 51.08 | |||
| 11 | A | 1113 | 1028 | 9.93 | |||
| 12 | A | 863 | 797 | 23.07 | |||
| 13 | A | 657 | 606 | 380.08 | |||
| 14 | A | 576 | 532 | 7.43 | |||
| 15 | A | 425 | 392 | 113.66 |
| A | B | C |
|---|---|---|
| 2.21568 | 0.36195 | 0.31368 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.126 | 0.395 | -0.004 |
| N2 | 1.140 | -0.144 | -0.082 |
| N3 | -1.164 | -0.335 | 0.019 |
| H4 | -0.128 | 1.486 | -0.018 |
| H5 | 1.877 | 0.383 | 0.354 |
| H6 | 1.170 | -1.131 | 0.122 |
| H7 | -1.998 | 0.243 | 0.004 |
| C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3773 | 1.2689 | 1.0918 | 2.0346 | 2.0058 | 1.8783 | N2 | 1.3773 | 2.3137 | 2.0663 | 1.0059 | 1.0086 | 3.1623 | N3 | 1.2689 | 2.3137 | 2.0949 | 3.1426 | 2.4687 | 1.0144 | H4 | 1.0918 | 2.0663 | 2.0949 | 2.3188 | 2.9253 | 2.2451 | H5 | 2.0346 | 1.0059 | 3.1426 | 2.3188 | 1.6874 | 3.8932 | H6 | 2.0058 | 1.0086 | 2.4687 | 2.9253 | 1.6874 | 3.4553 | H7 | 1.8783 | 3.1623 | 1.0144 | 2.2451 | 3.8932 | 3.4553 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H5 | 116.369 | C1 | N2 | H6 | 113.531 | |
| C1 | N3 | H7 | 110.196 | N2 | C1 | N3 | 121.878 | |
| N2 | C1 | H4 | 113.119 | N3 | C1 | H4 | 124.931 | |
| H5 | N2 | H6 | 113.778 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.298 | |||
| 2 | N | -0.851 | |||
| 3 | N | -0.683 | |||
| 4 | H | 0.166 | |||
| 5 | H | 0.364 | |||
| 6 | H | 0.381 | |||
| 7 | H | 0.324 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 44.399 |
|---|---|
| (<r2>)1/2 | 6.663 |