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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -189.107044 |
| Energy at 298.15K | -189.114516 |
| HF Energy | -188.862121 |
| Nuclear repulsion energy | 122.373480 |
| 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 | 3188 | 3188 | 0.87 | |||
| 2 | A1 | 3057 | 3057 | 11.18 | |||
| 3 | A1 | 1630 | 1630 | 8.15 | |||
| 4 | A1 | 1493 | 1493 | 0.30 | |||
| 5 | A1 | 1417 | 1417 | 17.26 | |||
| 6 | A1 | 1108 | 1108 | 3.62 | |||
| 7 | A1 | 885 | 885 | 0.17 | |||
| 8 | A1 | 375 | 375 | 0.72 | |||
| 9 | A2 | 3133 | 3133 | 0.00 | |||
| 10 | A2 | 1504 | 1504 | 0.00 | |||
| 11 | A2 | 1103 | 1103 | 0.00 | |||
| 12 | A2 | 478 | 478 | 0.00 | |||
| 13 | A2 | 95 | 95 | 0.00 | |||
| 14 | B1 | 3128 | 3128 | 26.46 | |||
| 15 | B1 | 1529 | 1529 | 18.93 | |||
| 16 | B1 | 954 | 954 | 2.22 | |||
| 17 | B1 | 212 | 212 | 0.09 | |||
| 18 | B2 | 3187 | 3187 | 30.00 | |||
| 19 | B2 | 3056 | 3056 | 1.70 | |||
| 20 | B2 | 1484 | 1484 | 9.68 | |||
| 21 | B2 | 1400 | 1400 | 3.05 | |||
| 22 | B2 | 1191 | 1191 | 17.08 | |||
| 23 | B2 | 965 | 965 | 14.69 | |||
| 24 | B2 | 630 | 630 | 0.63 |
| A | B | C |
|---|---|---|
| 0.54495 | 0.22635 | 0.17013 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.622 | -0.783 |
| N2 | 0.000 | -0.622 | -0.783 |
| C3 | 0.000 | 1.351 | 0.502 |
| C4 | 0.000 | -1.351 | 0.502 |
| H5 | 0.000 | 2.414 | 0.276 |
| H6 | 0.000 | -2.414 | 0.276 |
| H7 | -0.886 | 1.108 | 1.095 |
| H8 | 0.886 | 1.108 | 1.095 |
| H9 | 0.886 | -1.108 | 1.095 |
| H10 | -0.886 | -1.108 | 1.095 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2437 | 1.4768 | 2.3539 | 2.0819 | 3.2155 | 2.1324 | 2.1324 | 2.7022 | 2.7022 | N2 | 1.2437 | 2.3539 | 1.4768 | 3.2155 | 2.0819 | 2.7022 | 2.7022 | 2.1324 | 2.1324 | C3 | 1.4768 | 2.3539 | 2.7015 | 1.0871 | 3.7718 | 1.0936 | 1.0936 | 2.6796 | 2.6796 | C4 | 2.3539 | 1.4768 | 2.7015 | 3.7718 | 1.0871 | 2.6796 | 2.6796 | 1.0936 | 1.0936 | H5 | 2.0819 | 3.2155 | 1.0871 | 3.7718 | 4.8286 | 1.7784 | 1.7784 | 3.7227 | 3.7227 | H6 | 3.2155 | 2.0819 | 3.7718 | 1.0871 | 4.8286 | 3.7227 | 3.7227 | 1.7784 | 1.7784 | H7 | 2.1324 | 2.7022 | 1.0936 | 2.6796 | 1.7784 | 3.7227 | 1.7714 | 2.8363 | 2.2151 | H8 | 2.1324 | 2.7022 | 1.0936 | 2.6796 | 1.7784 | 3.7227 | 1.7714 | 2.2151 | 2.8363 | H9 | 2.7022 | 2.1324 | 2.6796 | 1.0936 | 3.7227 | 1.7784 | 2.8363 | 2.2151 | 1.7714 | H10 | 2.7022 | 2.1324 | 2.6796 | 1.0936 | 3.7227 | 1.7784 | 2.2151 | 2.8363 | 1.7714 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.577 | N1 | C3 | H5 | 107.614 | |
| N1 | C3 | H7 | 111.242 | N1 | C3 | H8 | 111.242 | |
| N2 | N1 | C3 | 119.577 | N2 | C4 | H6 | 107.614 | |
| N2 | C4 | H9 | 111.242 | N2 | C4 | H10 | 111.242 | |
| H5 | C3 | H7 | 109.274 | H5 | C3 | H8 | 109.274 | |
| H6 | C4 | H9 | 109.274 | H6 | C4 | H10 | 109.274 | |
| H7 | C3 | H8 | 108.168 | H9 | C4 | H10 | 108.168 |