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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 | -170.828284 |
| Energy at 298.15K | -170.834890 |
| HF Energy | -170.147040 |
| Nuclear repulsion energy | 82.635564 |
| 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 | 3875 | 3678 | 28.03 | |||
| 2 | A | 3660 | 3475 | 6.07 | |||
| 3 | A | 3564 | 3384 | 2.28 | |||
| 4 | A | 3176 | 3015 | 22.63 | |||
| 5 | A | 3105 | 2948 | 49.21 | |||
| 6 | A | 1674 | 1590 | 26.39 | |||
| 7 | A | 1539 | 1461 | 0.03 | |||
| 8 | A | 1439 | 1366 | 32.12 | |||
| 9 | A | 1411 | 1339 | 0.91 | |||
| 10 | A | 1387 | 1317 | 5.57 | |||
| 11 | A | 1185 | 1125 | 35.18 | |||
| 12 | A | 1133 | 1076 | 25.20 | |||
| 13 | A | 1037 | 985 | 222.35 | |||
| 14 | A | 920 | 874 | 3.75 | |||
| 15 | A | 836 | 794 | 150.43 | |||
| 16 | A | 489 | 464 | 46.02 | |||
| 17 | A | 411 | 390 | 90.53 | |||
| 18 | A | 288 | 274 | 69.63 |
| A | B | C |
|---|---|---|
| 1.30096 | 0.32218 | 0.28947 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.220 | -0.158 | -0.021 |
| C2 | -0.030 | 0.534 | 0.048 |
| O3 | -1.196 | -0.261 | -0.114 |
| H4 | 1.266 | -0.711 | -0.865 |
| H5 | 1.338 | -0.783 | 0.762 |
| H6 | -0.062 | 1.075 | 0.990 |
| H7 | -0.075 | 1.249 | -0.762 |
| H8 | -1.261 | -0.838 | 0.650 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4309 | 2.4206 | 1.0090 | 1.0087 | 2.0468 | 2.0518 | 2.6595 | C2 | 1.4309 | 1.4207 | 2.0153 | 2.0284 | 1.0867 | 1.0820 | 1.9397 | O3 | 2.4206 | 1.4207 | 2.6131 | 2.7314 | 2.0711 | 1.9895 | 0.9598 | H4 | 1.0090 | 2.0153 | 2.6131 | 1.6296 | 2.8970 | 2.3774 | 2.9492 | H5 | 1.0087 | 2.0284 | 2.7314 | 1.6296 | 2.3377 | 2.9070 | 2.6022 | H6 | 2.0468 | 1.0867 | 2.0711 | 2.8970 | 2.3377 | 1.7607 | 2.2838 | H7 | 2.0518 | 1.0820 | 1.9895 | 2.3774 | 2.9070 | 1.7607 | 2.7857 | H8 | 2.6595 | 1.9397 | 0.9598 | 2.9492 | 2.6022 | 2.2838 | 2.7857 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.171 | N1 | C2 | H6 | 107.999 | |
| N1 | C2 | H7 | 108.681 | C2 | N1 | H4 | 110.175 | |
| C2 | N1 | H5 | 111.320 | C2 | O3 | H8 | 107.559 | |
| O3 | C2 | H6 | 110.679 | O3 | C2 | H7 | 104.489 | |
| H4 | N1 | H5 | 107.736 | H6 | C2 | H7 | 108.566 |