| |
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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -23.726130 |
| Energy at 298.15K | -23.731594 |
| HF Energy | -23.459458 |
| Nuclear repulsion energy | 39.897074 |
| 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' | 3209 | 3101 | 55.76 | |||
| 2 | A' | 3116 | 3011 | 52.54 | |||
| 3 | A' | 3031 | 2929 | 93.98 | |||
| 4 | A' | 2990 | 2889 | 82.57 | |||
| 5 | A' | 1607 | 1552 | 9.10 | |||
| 6 | A' | 1524 | 1472 | 22.54 | |||
| 7 | A' | 1481 | 1431 | 0.64 | |||
| 8 | A' | 1467 | 1418 | 2.19 | |||
| 9 | A' | 1227 | 1186 | 2.60 | |||
| 10 | A' | 1124 | 1086 | 2.87 | |||
| 11 | A' | 912 | 881 | 7.30 | |||
| 12 | A' | 463 | 448 | 4.77 | |||
| 13 | A" | 3154 | 3048 | 42.90 | |||
| 14 | A" | 1501 | 1451 | 5.31 | |||
| 15 | A" | 1142 | 1104 | 0.64 | |||
| 16 | A" | 1036 | 1002 | 38.76 | |||
| 17 | A" | 689 | 666 | 0.14 | |||
| 18 | A" | 211 | 203 | 11.30 |
| A | B | C |
|---|---|---|
| 1.65552 | 0.33181 | 0.29198 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.121 | -0.429 | 0.000 |
| N2 | 0.000 | 0.581 | 0.000 |
| C3 | 1.238 | 0.108 | 0.000 |
| H4 | -0.766 | -1.489 | 0.000 |
| H5 | -1.746 | -0.250 | 0.898 |
| H6 | -1.746 | -0.250 | -0.898 |
| H7 | 1.485 | -0.978 | 0.000 |
| H8 | 2.073 | 0.826 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5094 | 2.4196 | 1.1174 | 1.1085 | 1.1085 | 2.6631 | 3.4319 | N2 | 1.5094 | 1.3253 | 2.2069 | 2.1316 | 2.1316 | 2.1532 | 2.0872 | C3 | 2.4196 | 1.3253 | 2.5619 | 3.1361 | 3.1361 | 1.1140 | 1.1012 | H4 | 1.1174 | 2.2069 | 2.5619 | 1.8170 | 1.8170 | 2.3075 | 3.6626 | H5 | 1.1085 | 2.1316 | 3.1361 | 1.8170 | 1.7964 | 3.4310 | 4.0673 | H6 | 1.1085 | 2.1316 | 3.1361 | 1.8170 | 1.7964 | 3.4310 | 4.0673 | H7 | 2.6631 | 2.1532 | 1.1140 | 2.3075 | 3.4310 | 3.4310 | 1.8978 | H8 | 3.4319 | 2.0872 | 1.1012 | 3.6626 | 4.0673 | 4.0673 | 1.8978 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 117.057 | N2 | C1 | H4 | 113.468 | |
| N2 | C1 | H5 | 108.053 | N2 | C1 | H6 | 108.053 | |
| N2 | C3 | H7 | 123.717 | N2 | C3 | H8 | 118.380 | |
| H4 | C1 | H5 | 109.437 | H4 | C1 | H6 | 109.437 | |
| H5 | C1 | H6 | 108.256 | H7 | C3 | H8 | 117.903 |