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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 | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -95.326809 |
| Energy at 298.15K | |
| HF Energy | -95.093237 |
| Nuclear repulsion energy | 45.908485 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3129 | 2945 | 14.25 | |||
| 2 | A1 | 2284 | 2150 | 117.91 | |||
| 3 | A1 | 1384 | 1303 | 106.32 | |||
| 4 | A1 | 1074 | 1011 | 0.08 | |||
| 5 | A1 | 705 | 663 | 3.96 | |||
| 6 | A2 | 266 | 250 | 0.00 | |||
| 7 | E | 3219 | 3030 | 13.53 | |||
| 7 | E | 3219 | 3030 | 13.53 | |||
| 8 | E | 1581 | 1489 | 0.07 | |||
| 8 | E | 1581 | 1489 | 0.07 | |||
| 9 | E | 1367 | 1286 | 740.70 | |||
| 9 | E | 1367 | 1286 | 740.71 | |||
| 10 | E | 1192 | 1122 | 14.12 | |||
| 10 | E | 1192 | 1122 | 14.12 | |||
| 11 | E | 855 | 805 | 8.64 | |||
| 11 | E | 855 | 805 | 8.64 | |||
| 12 | E | 1371i | 1291i | 6302.18 | |||
| 12 | E | 1371i | 1291i | 6302.18 |
| A | B | C |
|---|---|---|
| 2.50050 | 0.63218 | 0.63218 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.825 |
| N2 | 0.000 | 0.000 | 0.737 |
| H3 | 0.000 | -1.039 | -1.149 |
| H4 | -0.900 | 0.520 | -1.149 |
| H5 | 0.900 | 0.520 | -1.149 |
| H6 | 0.000 | 1.072 | 1.079 |
| H7 | -0.928 | -0.536 | 1.079 |
| H8 | 0.928 | -0.536 | 1.079 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5625 | 1.0887 | 1.0887 | 1.0887 | 2.1855 | 2.1855 | 2.1855 | N2 | 1.5625 | 2.1537 | 2.1537 | 2.1537 | 1.1253 | 1.1253 | 1.1253 | H3 | 1.0887 | 2.1537 | 1.8004 | 1.8004 | 3.0698 | 2.4659 | 2.4659 | H4 | 1.0887 | 2.1537 | 1.8004 | 1.8004 | 2.4659 | 2.4659 | 3.0698 | H5 | 1.0887 | 2.1537 | 1.8004 | 1.8004 | 2.4659 | 3.0698 | 2.4659 | H6 | 2.1855 | 1.1253 | 3.0698 | 2.4659 | 2.4659 | 1.8569 | 1.8569 | H7 | 2.1855 | 1.1253 | 2.4659 | 2.4659 | 3.0698 | 1.8569 | 1.8569 | H8 | 2.1855 | 1.1253 | 2.4659 | 3.0698 | 2.4659 | 1.8569 | 1.8569 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 107.698 | C1 | N2 | H7 | 107.698 | |
| C1 | N2 | H8 | 107.698 | N2 | C1 | H3 | 107.300 | |
| N2 | C1 | H4 | 107.300 | N2 | C1 | H5 | 107.300 | |
| H3 | C1 | H4 | 111.552 | H3 | C1 | H5 | 111.552 | |
| H4 | C1 | H5 | 111.552 | H6 | N2 | H7 | 111.185 | |
| H6 | N2 | H8 | 111.185 | H7 | N2 | H8 | 111.185 |