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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -170.916351 |
| Energy at 298.15K | -170.922992 |
| HF Energy | -170.748521 |
| Nuclear repulsion energy | 82.075394 |
| 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 | 3799 | 3641 | 14.61 | |||
| 2 | A | 3573 | 3425 | 0.47 | |||
| 3 | A | 3489 | 3344 | 0.70 | |||
| 4 | A | 3136 | 3006 | 35.21 | |||
| 5 | A | 3043 | 2917 | 71.16 | |||
| 6 | A | 1669 | 1600 | 17.74 | |||
| 7 | A | 1501 | 1439 | 0.38 | |||
| 8 | A | 1433 | 1373 | 48.38 | |||
| 9 | A | 1397 | 1339 | 1.82 | |||
| 10 | A | 1382 | 1325 | 1.61 | |||
| 11 | A | 1177 | 1129 | 25.27 | |||
| 12 | A | 1122 | 1076 | 23.78 | |||
| 13 | A | 1036 | 993 | 239.36 | |||
| 14 | A | 921 | 883 | 3.54 | |||
| 15 | A | 875 | 838 | 121.66 | |||
| 16 | A | 480 | 460 | 50.67 | |||
| 17 | A | 423 | 405 | 97.70 | |||
| 18 | A | 313 | 300 | 57.28 |
| A | B | C |
|---|---|---|
| 1.27590 | 0.31941 | 0.28655 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.231 | -0.156 | -0.022 |
| C2 | -0.032 | 0.537 | 0.048 |
| O3 | -1.200 | -0.264 | -0.114 |
| H4 | 1.249 | -0.731 | -0.866 |
| H5 | 1.320 | -0.805 | 0.762 |
| H6 | -0.062 | 1.093 | 1.002 |
| H7 | -0.079 | 1.265 | -0.774 |
| H8 | -1.254 | -0.844 | 0.657 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4425 | 2.4349 | 1.0216 | 1.0217 | 2.0684 | 2.0741 | 2.6671 | C2 | 1.4425 | 1.4247 | 2.0208 | 2.0347 | 1.1049 | 1.0988 | 1.9424 | O3 | 2.4349 | 1.4247 | 2.6035 | 2.7224 | 2.0932 | 2.0068 | 0.9673 | H4 | 1.0216 | 2.0208 | 2.6035 | 1.6313 | 2.9211 | 2.3995 | 2.9326 | H5 | 1.0217 | 2.0347 | 2.7224 | 1.6313 | 2.3596 | 2.9330 | 2.5772 | H6 | 2.0684 | 1.1049 | 2.0932 | 2.9211 | 2.3596 | 1.7842 | 2.3008 | H7 | 2.0741 | 1.0988 | 2.0068 | 2.3995 | 2.9330 | 1.7842 | 2.8069 | H8 | 2.6671 | 1.9424 | 0.9673 | 2.9326 | 2.5772 | 2.3008 | 2.8069 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.256 | N1 | C2 | H6 | 107.845 | |
| N1 | C2 | H7 | 108.650 | C2 | N1 | H4 | 108.991 | |
| C2 | N1 | H5 | 110.151 | C2 | O3 | H8 | 107.034 | |
| O3 | C2 | H6 | 111.051 | O3 | C2 | H7 | 104.616 | |
| H4 | N1 | H5 | 105.950 | H6 | C2 | H7 | 108.123 |