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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 | -170.951598 |
| Energy at 298.15K | -170.958118 |
| HF Energy | -170.772099 |
| Nuclear repulsion energy | 81.803295 |
| 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 | 3819 | 3673 | 22.36 | |||
| 2 | A | 3610 | 3472 | 4.60 | |||
| 3 | A | 3516 | 3382 | 2.22 | |||
| 4 | A | 3152 | 3032 | 23.31 | |||
| 5 | A | 3072 | 2955 | 48.44 | |||
| 6 | A | 1658 | 1595 | 26.76 | |||
| 7 | A | 1496 | 1439 | 0.21 | |||
| 8 | A | 1415 | 1361 | 33.08 | |||
| 9 | A | 1382 | 1329 | 2.00 | |||
| 10 | A | 1358 | 1306 | 4.47 | |||
| 11 | A | 1160 | 1116 | 43.69 | |||
| 12 | A | 1104 | 1062 | 26.81 | |||
| 13 | A | 987 | 949 | 230.81 | |||
| 14 | A | 910 | 875 | 2.66 | |||
| 15 | A | 799 | 769 | 137.70 | |||
| 16 | A | 472 | 454 | 43.86 | |||
| 17 | A | 394 | 379 | 83.77 | |||
| 18 | A | 270 | 260 | 71.89 |
| A | B | C |
|---|---|---|
| 1.28002 | 0.31487 | 0.28338 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.231 | -0.161 | -0.020 |
| C2 | -0.027 | 0.538 | 0.048 |
| O3 | -1.209 | -0.264 | -0.117 |
| H4 | 1.300 | -0.709 | -0.873 |
| H5 | 1.365 | -0.787 | 0.770 |
| H6 | -0.067 | 1.082 | 1.003 |
| H7 | -0.076 | 1.259 | -0.774 |
| H8 | -1.304 | -0.834 | 0.657 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4404 | 2.4440 | 1.0166 | 1.0163 | 2.0675 | 2.0723 | 2.7083 | C2 | 1.4404 | 1.4382 | 2.0406 | 2.0529 | 1.0996 | 1.0951 | 1.9706 | O3 | 2.4440 | 1.4382 | 2.6583 | 2.7727 | 2.0905 | 2.0095 | 0.9650 | H4 | 1.0166 | 2.0406 | 2.6583 | 1.6463 | 2.9318 | 2.4034 | 3.0229 | H5 | 1.0163 | 2.0529 | 2.7727 | 1.6463 | 2.3662 | 2.9408 | 2.6724 | H6 | 2.0675 | 1.0996 | 2.0905 | 2.9318 | 2.3662 | 1.7858 | 2.3069 | H7 | 2.0723 | 1.0951 | 2.0095 | 2.4034 | 2.9408 | 1.7858 | 2.8173 | H8 | 2.7083 | 1.9706 | 0.9650 | 3.0229 | 2.6724 | 2.3069 | 2.8173 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.212 | N1 | C2 | H6 | 108.232 | |
| N1 | C2 | H7 | 108.871 | C2 | N1 | H4 | 111.132 | |
| C2 | N1 | H5 | 112.209 | C2 | O3 | H8 | 108.561 | |
| O3 | C2 | H6 | 110.217 | O3 | C2 | H7 | 104.158 | |
| H4 | N1 | H5 | 108.157 | H6 | C2 | H7 | 108.920 |