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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 | -170.806573 |
| Energy at 298.15K | -170.813171 |
| HF Energy | -170.146871 |
| Nuclear repulsion energy | 82.413623 |
| 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 | 3880 | 3707 | 22.21 | |||
| 2 | A | 3621 | 3460 | 2.09 | |||
| 3 | A | 3536 | 3378 | 1.23 | |||
| 4 | A | 3140 | 3000 | 27.21 | |||
| 5 | A | 3066 | 2929 | 52.44 | |||
| 6 | A | 1688 | 1613 | 24.34 | |||
| 7 | A | 1534 | 1466 | 0.08 | |||
| 8 | A | 1448 | 1384 | 41.25 | |||
| 9 | A | 1412 | 1349 | 0.67 | |||
| 10 | A | 1400 | 1337 | 4.04 | |||
| 11 | A | 1185 | 1133 | 28.23 | |||
| 12 | A | 1131 | 1081 | 29.42 | |||
| 13 | A | 1055 | 1008 | 221.04 | |||
| 14 | A | 923 | 882 | 3.82 | |||
| 15 | A | 862 | 824 | 133.29 | |||
| 16 | A | 488 | 466 | 45.43 | |||
| 17 | A | 395 | 377 | 91.10 | |||
| 18 | A | 286 | 273 | 65.31 |
| A | B | C |
|---|---|---|
| 1.28888 | 0.32097 | 0.28805 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.226 | -0.158 | -0.020 |
| C2 | -0.033 | 0.537 | 0.047 |
| O3 | -1.196 | -0.265 | -0.115 |
| H4 | 1.266 | -0.714 | -0.864 |
| H5 | 1.331 | -0.791 | 0.761 |
| H6 | -0.070 | 1.080 | 0.994 |
| H7 | -0.077 | 1.258 | -0.765 |
| H8 | -1.270 | -0.834 | 0.652 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4399 | 2.4259 | 1.0113 | 1.0112 | 2.0591 | 2.0634 | 2.6720 | C2 | 1.4399 | 1.4211 | 2.0207 | 2.0334 | 1.0920 | 1.0873 | 1.9429 | O3 | 2.4259 | 1.4211 | 2.6118 | 2.7257 | 2.0750 | 1.9980 | 0.9586 | H4 | 1.0113 | 2.0207 | 2.6118 | 1.6278 | 2.9076 | 2.3882 | 2.9566 | H5 | 1.0112 | 2.0334 | 2.7257 | 1.6278 | 2.3489 | 2.9174 | 2.6036 | H6 | 2.0591 | 1.0920 | 2.0750 | 2.9076 | 2.3489 | 1.7683 | 2.2851 | H7 | 2.0634 | 1.0873 | 1.9980 | 2.3882 | 2.9174 | 1.7683 | 2.7946 | H8 | 2.6720 | 1.9429 | 0.9586 | 2.9566 | 2.6036 | 2.2851 | 2.7946 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.973 | N1 | C2 | H6 | 108.043 | |
| N1 | C2 | H7 | 108.665 | C2 | N1 | H4 | 109.820 | |
| C2 | N1 | H5 | 110.903 | C2 | O3 | H8 | 107.883 | |
| O3 | C2 | H6 | 110.629 | O3 | C2 | H7 | 104.817 | |
| H4 | N1 | H5 | 107.191 | H6 | C2 | H7 | 108.465 |