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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -147.327317 |
| Energy at 298.15K | -147.332583 |
| HF Energy | -147.146931 |
| Nuclear repulsion energy | 69.286465 |
| 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 | 3840 | 3348 | 1.46 | |||
| 2 | A | 3641 | 3175 | 3.36 | |||
| 3 | A | 3579 | 3121 | 13.74 | |||
| 4 | A | 3428 | 2989 | 2.92 | |||
| 5 | A | 1864 | 1625 | 15.25 | |||
| 6 | A | 1745 | 1522 | 41.93 | |||
| 7 | A | 1499 | 1307 | 9.26 | |||
| 8 | A | 1420 | 1238 | 0.69 | |||
| 9 | A | 1241 | 1082 | 34.62 | |||
| 10 | A | 1163 | 1014 | 3.44 | |||
| 11 | A | 1121 | 977 | 3.54 | |||
| 12 | A | 931 | 811 | 150.87 | |||
| 13 | A | 773 | 674 | 104.37 | |||
| 14 | A | 528 | 460 | 6.65 | |||
| 15 | A | 369 | 321 | 71.95 |
| A | B | C |
|---|---|---|
| 1.90623 | 0.33772 | 0.29256 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.136 | 0.431 | -0.005 |
| N2 | 1.202 | -0.143 | -0.126 |
| N3 | -1.195 | -0.370 | 0.024 |
| H4 | -0.140 | 1.541 | -0.032 |
| H5 | 1.820 | 0.315 | 0.595 |
| H6 | 1.123 | -1.152 | 0.166 |
| H7 | -2.036 | 0.296 | 0.008 |
| C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4608 | 1.3286 | 1.1106 | 2.0486 | 2.0299 | 1.9049 | N2 | 1.4608 | 2.4129 | 2.1556 | 1.0537 | 1.0536 | 3.2703 | N3 | 1.3286 | 2.4129 | 2.1840 | 3.1441 | 2.4509 | 1.0723 | H4 | 1.1106 | 2.1556 | 2.1840 | 2.3951 | 2.9814 | 2.2688 | H5 | 2.0486 | 1.0537 | 3.1441 | 2.3951 | 1.6798 | 3.8999 | H6 | 2.0299 | 1.0536 | 2.4509 | 2.9814 | 1.6798 | 3.4785 | H7 | 1.9049 | 3.2703 | 1.0723 | 2.2688 | 3.8999 | 3.4785 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H5 | 108.030 | C1 | N2 | H6 | 106.543 | |
| C1 | N3 | H7 | 104.509 | N2 | C1 | N3 | 119.696 | |
| N2 | C1 | H4 | 113.216 | N3 | C1 | H4 | 126.886 | |
| H5 | N2 | H6 | 105.725 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.137 | |||
| 2 | N | -0.364 | |||
| 3 | N | -0.302 | |||
| 4 | H | 0.066 | |||
| 5 | H | 0.159 | |||
| 6 | H | 0.174 | |||
| 7 | H | 0.129 |
| 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> | 46.204 |
|---|---|
| (<r2>)1/2 | 6.797 |