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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 | -170.585616 |
| Energy at 298.15K | -170.592336 |
| HF Energy | -170.110841 |
| Nuclear repulsion energy | 82.709458 |
| 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 | 3973 | 3676 | 12.69 | |||
| 2 | A | 3723 | 3445 | 0.89 | |||
| 3 | A | 3638 | 3366 | 0.43 | |||
| 4 | A | 3226 | 2985 | 35.45 | |||
| 5 | A | 3135 | 2901 | 67.42 | |||
| 6 | A | 1792 | 1658 | 39.94 | |||
| 7 | A | 1579 | 1461 | 0.10 | |||
| 8 | A | 1504 | 1392 | 58.97 | |||
| 9 | A | 1462 | 1352 | 0.79 | |||
| 10 | A | 1452 | 1344 | 3.45 | |||
| 11 | A | 1226 | 1135 | 36.06 | |||
| 12 | A | 1165 | 1078 | 36.45 | |||
| 13 | A | 1107 | 1025 | 253.28 | |||
| 14 | A | 955 | 884 | 2.95 | |||
| 15 | A | 915 | 847 | 158.08 | |||
| 16 | A | 503 | 465 | 60.63 | |||
| 17 | A | 433 | 401 | 127.86 | |||
| 18 | A | 323 | 299 | 81.30 |
| A | B | C |
|---|---|---|
| 1.29676 | 0.32338 | 0.29020 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.220 | -0.158 | -0.020 |
| C2 | -0.036 | 0.535 | 0.047 |
| O3 | -1.190 | -0.264 | -0.113 |
| H4 | 1.270 | -0.704 | -0.865 |
| H5 | 1.343 | -0.779 | 0.763 |
| H6 | -0.071 | 1.076 | 0.994 |
| H7 | -0.081 | 1.255 | -0.764 |
| H8 | -1.271 | -0.841 | 0.640 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4361 | 2.4142 | 1.0067 | 1.0068 | 2.0547 | 2.0602 | 2.6666 | C2 | 1.4361 | 1.4131 | 2.0176 | 2.0349 | 1.0918 | 1.0856 | 1.9424 | O3 | 2.4142 | 1.4131 | 2.6092 | 2.7294 | 2.0675 | 1.9904 | 0.9521 | H4 | 1.0067 | 2.0176 | 2.6092 | 1.6307 | 2.9025 | 2.3820 | 2.9563 | H5 | 1.0068 | 2.0349 | 2.7294 | 1.6307 | 2.3447 | 2.9152 | 2.6185 | H6 | 2.0547 | 1.0918 | 2.0675 | 2.9025 | 2.3447 | 1.7677 | 2.2898 | H7 | 2.0602 | 1.0856 | 1.9904 | 2.3820 | 2.9152 | 1.7677 | 2.7898 | H8 | 2.6666 | 1.9424 | 0.9521 | 2.9563 | 2.6185 | 2.2898 | 2.7898 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.847 | N1 | C2 | H6 | 107.977 | |
| N1 | C2 | H7 | 108.774 | C2 | N1 | H4 | 110.129 | |
| C2 | N1 | H5 | 111.608 | C2 | O3 | H8 | 108.859 | |
| O3 | C2 | H6 | 110.610 | O3 | C2 | H7 | 104.851 | |
| H4 | N1 | H5 | 108.171 | H6 | C2 | H7 | 108.555 |