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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -133.554643 |
| Energy at 298.15K | -133.560185 |
| HF Energy | -133.087032 |
| Nuclear repulsion energy | 72.009495 |
| 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' | 3176 | 3033 | 31.76 | |||
| 2 | A' | 3107 | 2967 | 29.05 | |||
| 3 | A' | 3037 | 2900 | 50.37 | |||
| 4 | A' | 3011 | 2876 | 39.80 | |||
| 5 | A' | 1756 | 1677 | 14.66 | |||
| 6 | A' | 1541 | 1472 | 21.78 | |||
| 7 | A' | 1509 | 1441 | 0.20 | |||
| 8 | A' | 1478 | 1411 | 0.81 | |||
| 9 | A' | 1271 | 1214 | 14.00 | |||
| 10 | A' | 1144 | 1093 | 0.58 | |||
| 11 | A' | 997 | 952 | 11.71 | |||
| 12 | A' | 504 | 482 | 5.39 | |||
| 13 | A" | 3131 | 2990 | 19.66 | |||
| 14 | A" | 1510 | 1442 | 5.94 | |||
| 15 | A" | 1160 | 1108 | 0.94 | |||
| 16 | A" | 1059 | 1012 | 22.50 | |||
| 17 | A" | 705 | 673 | 0.90 | |||
| 18 | A" | 209 | 199 | 7.20 |
| A | B | C |
|---|---|---|
| 1.74154 | 0.35671 | 0.31335 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.075 | -0.420 | 0.000 |
| N2 | 0.000 | 0.565 | 0.000 |
| C3 | 1.186 | 0.113 | 0.000 |
| H4 | -0.717 | -1.462 | 0.000 |
| H5 | -1.702 | -0.256 | 0.883 |
| H6 | -1.702 | -0.256 | -0.883 |
| H7 | 1.432 | -0.959 | 0.000 |
| H8 | 2.020 | 0.817 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4580 | 2.3232 | 1.1011 | 1.0951 | 1.0951 | 2.5638 | 3.3332 | N2 | 1.4580 | 1.2693 | 2.1496 | 2.0853 | 2.0853 | 2.0909 | 2.0360 | C3 | 2.3232 | 1.2693 | 2.4704 | 3.0424 | 3.0424 | 1.1001 | 1.0911 | H4 | 1.1011 | 2.1496 | 2.4704 | 1.7897 | 1.7897 | 2.2068 | 3.5615 | H5 | 1.0951 | 2.0853 | 3.0424 | 1.7897 | 1.7653 | 3.3306 | 3.9729 | H6 | 1.0951 | 2.0853 | 3.0424 | 1.7897 | 1.7653 | 3.3306 | 3.9729 | H7 | 2.5638 | 2.0909 | 1.1001 | 2.2068 | 3.3306 | 3.3306 | 1.8707 | H8 | 3.3332 | 2.0360 | 1.0911 | 3.5615 | 3.9729 | 3.9729 | 1.8707 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.654 | N2 | C1 | H4 | 113.545 | |
| N2 | C1 | H5 | 108.696 | N2 | C1 | H6 | 108.696 | |
| N2 | C3 | H7 | 123.734 | N2 | C3 | H8 | 119.024 | |
| H4 | C1 | H5 | 109.155 | H4 | C1 | H6 | 109.155 | |
| H5 | C1 | H6 | 107.414 | H7 | C3 | H8 | 117.242 |