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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 | -188.716204 |
| Energy at 298.15K | |
| HF Energy | -188.079962 |
| Nuclear repulsion energy | 117.164877 |
| 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 | 3595 | 3415 | 0.36 | |||
| 2 | A | 3499 | 3324 | 0.82 | |||
| 3 | A | 3183 | 3023 | 0.08 | |||
| 4 | A | 1810 | 1719 | 0.04 | |||
| 5 | A | 1706 | 1621 | 30.82 | |||
| 6 | A | 1372 | 1303 | 0.80 | |||
| 7 | A | 1318 | 1252 | 0.10 | |||
| 8 | A | 1072 | 1018 | 4.16 | |||
| 9 | A | 952 | 904 | 69.87 | |||
| 10 | A | 893 | 848 | 127.24 | |||
| 11 | A | 561 | 532 | 0.60 | |||
| 12 | A | 315 | 299 | 0.02 | |||
| 13 | A | 251 | 238 | 20.10 | |||
| 14 | B | 3595 | 3414 | 0.72 | |||
| 15 | B | 3498 | 3323 | 0.07 | |||
| 16 | B | 3183 | 3023 | 45.10 | |||
| 17 | B | 1716 | 1630 | 50.12 | |||
| 18 | B | 1433 | 1361 | 6.18 | |||
| 19 | B | 1208 | 1147 | 54.06 | |||
| 20 | B | 1165 | 1106 | 0.22 | |||
| 21 | B | 857 | 814 | 396.62 | |||
| 22 | B | 780 | 741 | 63.19 | |||
| 23 | B | 339 | 322 | 33.06 | |||
| 24 | B | 247 | 235 | 104.03 |
| A | B | C |
|---|---|---|
| 1.41916 | 0.13187 | 0.12264 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.590 | 0.029 |
| C2 | -0.316 | -0.590 | 0.029 |
| N3 | -0.316 | 1.858 | -0.109 |
| N4 | 0.316 | -1.858 | -0.109 |
| H5 | 1.406 | 0.638 | 0.027 |
| H6 | -1.406 | -0.638 | 0.027 |
| H7 | -1.329 | 1.770 | -0.059 |
| H8 | 1.329 | -1.770 | -0.059 |
| H9 | -0.022 | 2.500 | 0.624 |
| H10 | 0.022 | -2.500 | 0.624 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3389 | 1.4224 | 2.4518 | 1.0910 | 2.1147 | 2.0259 | 2.5702 | 2.0289 | 3.1614 | C2 | 1.3389 | 2.4518 | 1.4224 | 2.1147 | 1.0910 | 2.5702 | 2.0259 | 3.1614 | 2.0289 | N3 | 1.4224 | 2.4518 | 3.7683 | 2.1137 | 2.7268 | 1.0187 | 3.9832 | 1.0189 | 4.4321 | N4 | 2.4518 | 1.4224 | 3.7683 | 2.7268 | 2.1137 | 3.9832 | 1.0187 | 4.4321 | 1.0189 | H5 | 1.0910 | 2.1147 | 2.1137 | 2.7268 | 3.0873 | 2.9610 | 2.4108 | 2.4211 | 3.4818 | H6 | 2.1147 | 1.0910 | 2.7268 | 2.1137 | 3.0873 | 2.4108 | 2.9610 | 3.4818 | 2.4211 | H7 | 2.0259 | 2.5702 | 1.0187 | 3.9832 | 2.9610 | 2.4108 | 4.4269 | 1.6464 | 4.5307 | H8 | 2.5702 | 2.0259 | 3.9832 | 1.0187 | 2.4108 | 2.9610 | 4.4269 | 4.5307 | 1.6464 | H9 | 2.0289 | 3.1614 | 1.0189 | 4.4321 | 2.4211 | 3.4818 | 1.6464 | 4.5307 | 5.0010 | H10 | 3.1614 | 2.0289 | 4.4321 | 1.0189 | 3.4818 | 2.4211 | 4.5307 | 1.6464 | 5.0010 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.203 | C1 | C2 | H6 | 120.638 | |
| C1 | N3 | H7 | 111.104 | C1 | N3 | H9 | 111.353 | |
| C2 | C1 | N3 | 125.203 | C2 | C1 | H5 | 120.638 | |
| C2 | N4 | H8 | 111.104 | C2 | N4 | H10 | 111.353 | |
| N3 | C1 | H5 | 113.836 | N4 | C2 | H6 | 113.836 | |
| H7 | N3 | H9 | 107.805 | H8 | N4 | H10 | 107.805 |