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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.773545 |
| Energy at 298.15K | |
| HF Energy | -188.123314 |
| Nuclear repulsion energy | 117.129618 |
| 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 | 3624 | 3469 | 0.22 | |||
| 2 | A | 3532 | 3381 | 0.30 | |||
| 3 | A | 3151 | 3017 | 0.01 | |||
| 4 | A | 1787 | 1711 | 1.64 | |||
| 5 | A | 1722 | 1648 | 33.31 | |||
| 6 | A | 1355 | 1297 | 0.80 | |||
| 7 | A | 1312 | 1256 | 0.00 | |||
| 8 | A | 1065 | 1019 | 5.33 | |||
| 9 | A | 931 | 891 | 119.06 | |||
| 10 | A | 900 | 861 | 92.62 | |||
| 11 | A | 556 | 532 | 0.68 | |||
| 12 | A | 313 | 300 | 0.94 | |||
| 13 | A | 244 | 234 | 18.84 | |||
| 14 | B | 3623 | 3469 | 0.33 | |||
| 15 | B | 3530 | 3380 | 0.56 | |||
| 16 | B | 3152 | 3018 | 49.51 | |||
| 17 | B | 1736 | 1662 | 58.62 | |||
| 18 | B | 1425 | 1364 | 5.27 | |||
| 19 | B | 1196 | 1145 | 59.23 | |||
| 20 | B | 1162 | 1113 | 0.01 | |||
| 21 | B | 863 | 826 | 440.54 | |||
| 22 | B | 771 | 738 | 31.40 | |||
| 23 | B | 336 | 322 | 26.36 | |||
| 24 | B | 235 | 225 | 108.11 |
| A | B | C |
|---|---|---|
| 1.42403 | 0.13145 | 0.12227 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.315 | 0.593 | 0.033 |
| C2 | -0.315 | -0.593 | 0.033 |
| N3 | -0.315 | 1.860 | -0.110 |
| N4 | 0.315 | -1.860 | -0.110 |
| H5 | 1.406 | 0.639 | 0.030 |
| H6 | -1.406 | -0.639 | 0.030 |
| H7 | -1.324 | 1.775 | -0.067 |
| H8 | 1.324 | -1.775 | -0.067 |
| H9 | -0.013 | 2.506 | 0.610 |
| H10 | 0.013 | -2.506 | 0.610 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3422 | 1.4231 | 2.4572 | 1.0916 | 2.1159 | 2.0233 | 2.5752 | 2.0251 | 3.1660 | C2 | 1.3422 | 2.4572 | 1.4231 | 2.1159 | 1.0916 | 2.5752 | 2.0233 | 3.1660 | 2.0251 | N3 | 1.4231 | 2.4572 | 3.7738 | 2.1150 | 2.7304 | 1.0134 | 3.9877 | 1.0132 | 4.4375 | N4 | 2.4572 | 1.4231 | 3.7738 | 2.7304 | 2.1150 | 3.9877 | 1.0134 | 4.4375 | 1.0132 | H5 | 1.0916 | 2.1159 | 2.1150 | 2.7304 | 3.0880 | 2.9581 | 2.4167 | 2.4159 | 3.4876 | H6 | 2.1159 | 1.0916 | 2.7304 | 2.1150 | 3.0880 | 2.4167 | 2.9581 | 3.4876 | 2.4159 | H7 | 2.0233 | 2.5752 | 1.0134 | 3.9877 | 2.9581 | 2.4167 | 4.4281 | 1.6464 | 4.5354 | H8 | 2.5752 | 2.0233 | 3.9877 | 1.0134 | 2.4167 | 2.9581 | 4.4281 | 4.5354 | 1.6464 | H9 | 2.0251 | 3.1660 | 1.0132 | 4.4375 | 2.4159 | 3.4876 | 1.6464 | 4.5354 | 5.0118 | H10 | 3.1660 | 2.0251 | 4.4375 | 1.0132 | 3.4876 | 2.4159 | 4.5354 | 1.6464 | 5.0118 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.365 | C1 | C2 | H6 | 120.422 | |
| C1 | N3 | H7 | 111.168 | C1 | N3 | H9 | 111.340 | |
| C2 | C1 | N3 | 125.365 | C2 | C1 | H5 | 120.422 | |
| C2 | N4 | H8 | 111.168 | C2 | N4 | H10 | 111.340 | |
| N3 | C1 | H5 | 113.855 | N4 | C2 | H6 | 113.855 | |
| H7 | N3 | H9 | 108.668 | H8 | N4 | H10 | 108.668 |