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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -95.614052 |
| Energy at 298.15K | -95.619674 |
| HF Energy | -95.229476 |
| Nuclear repulsion energy | 41.581548 |
| 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' | 3465 | 3335 | ||||
| 2 | A' | 3073 | 2958 | ||||
| 3 | A' | 2989 | 2877 | ||||
| 4 | A' | 1646 | 1585 | ||||
| 5 | A' | 1481 | 1426 | ||||
| 6 | A' | 1435 | 1382 | ||||
| 7 | A' | 1167 | 1123 | ||||
| 8 | A' | 1053 | 1014 | ||||
| 9 | A' | 857 | 825 | ||||
| 10 | A" | 3551 | 3418 | ||||
| 11 | A" | 3109 | 2993 | ||||
| 12 | A" | 1500 | 1444 | ||||
| 13 | A" | 1340 | 1290 | ||||
| 14 | A" | 963 | 927 | ||||
| 15 | A" | 303 | 292 |
| A | B | C |
|---|---|---|
| 3.37237 | 0.74524 | 0.71763 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.712 | 0.000 |
| N2 | 0.052 | -0.767 | 0.000 |
| H3 | -0.954 | 1.180 | 0.000 |
| H4 | 0.600 | 1.069 | 0.890 |
| H5 | 0.600 | 1.069 | -0.890 |
| H6 | -0.463 | -1.111 | -0.814 |
| H7 | -0.463 | -1.111 | 0.814 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4797 | 1.1099 | 1.1041 | 1.1041 | 2.0620 | 2.0620 | N2 | 1.4797 | 2.1924 | 2.1129 | 2.1129 | 1.0230 | 1.0230 | H3 | 1.1099 | 2.1924 | 1.7940 | 1.7940 | 2.4805 | 2.4805 | H4 | 1.1041 | 2.1129 | 1.7940 | 1.7805 | 2.9640 | 2.4259 | H5 | 1.1041 | 2.1129 | 1.7940 | 1.7805 | 2.4259 | 2.9640 | H6 | 2.0620 | 1.0230 | 2.4805 | 2.9640 | 2.4259 | 1.6289 | H7 | 2.0620 | 1.0230 | 2.4805 | 2.4259 | 2.9640 | 1.6289 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.603 | C1 | N2 | H7 | 109.603 | |
| N2 | C1 | H3 | 114.941 | N2 | C1 | H4 | 108.847 | |
| N2 | C1 | H5 | 108.847 | H3 | C1 | H4 | 108.248 | |
| H3 | C1 | H5 | 108.248 | H4 | C1 | H5 | 107.464 | |
| H6 | N2 | H7 | 105.525 |