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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 | |
| HF Energy | -170.772098 |
| Nuclear repulsion energy | 81.803512 |
| 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 | 3675 | 22.36 | |||
| 2 | A | 3611 | 3475 | 4.59 | |||
| 3 | A | 3517 | 3384 | 2.21 | |||
| 4 | A | 3151 | 3033 | 23.31 | |||
| 5 | A | 3072 | 2956 | 48.45 | |||
| 6 | A | 1658 | 1595 | 26.76 | |||
| 7 | A | 1497 | 1440 | 0.21 | |||
| 8 | A | 1415 | 1361 | 33.12 | |||
| 9 | A | 1382 | 1330 | 2.00 | |||
| 10 | A | 1358 | 1307 | 4.50 | |||
| 11 | A | 1161 | 1117 | 43.63 | |||
| 12 | A | 1104 | 1063 | 26.89 | |||
| 13 | A | 987 | 949 | 230.84 | |||
| 14 | A | 910 | 876 | 2.63 | |||
| 15 | A | 799 | 769 | 137.51 | |||
| 16 | A | 472 | 454 | 44.10 | |||
| 17 | A | 393 | 378 | 82.96 | |||
| 18 | A | 270 | 260 | 72.48 |
| A | B | C |
|---|---|---|
| 1.27996 | 0.31488 | 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 | -0.116 |
| H4 | 1.300 | -0.709 | -0.873 |
| H5 | 1.365 | -0.787 | 0.770 |
| H6 | -0.066 | 1.082 | 1.003 |
| H7 | -0.076 | 1.260 | -0.774 |
| H8 | -1.304 | -0.834 | 0.656 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4404 | 2.4440 | 1.0166 | 1.0164 | 2.0675 | 2.0723 | 2.7082 | C2 | 1.4404 | 1.4382 | 2.0405 | 2.0528 | 1.0996 | 1.0951 | 1.9706 | O3 | 2.4440 | 1.4382 | 2.6581 | 2.7725 | 2.0905 | 2.0095 | 0.9650 | H4 | 1.0166 | 2.0405 | 2.6581 | 1.6463 | 2.9317 | 2.4034 | 3.0225 | H5 | 1.0164 | 2.0528 | 2.7725 | 1.6463 | 2.3662 | 2.9408 | 2.6721 | H6 | 2.0675 | 1.0996 | 2.0905 | 2.9317 | 2.3662 | 1.7858 | 2.3070 | H7 | 2.0723 | 1.0951 | 2.0095 | 2.4034 | 2.9408 | 1.7858 | 2.8174 | H8 | 2.7082 | 1.9706 | 0.9650 | 3.0225 | 2.6721 | 2.3070 | 2.8174 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.210 | N1 | C2 | H6 | 108.231 | |
| N1 | C2 | H7 | 108.873 | C2 | N1 | H4 | 111.126 | |
| C2 | N1 | H5 | 112.201 | C2 | O3 | H8 | 108.564 | |
| O3 | C2 | H6 | 110.218 | O3 | C2 | H7 | 104.160 | |
| H4 | N1 | H5 | 108.152 | H6 | C2 | H7 | 108.920 |