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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 | -188.761429 |
| Energy at 298.15K | |
| HF Energy | -188.105645 |
| Nuclear repulsion energy | 116.897111 |
| 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 | 3637 | 3420 | 0.61 | |||
| 2 | A | 3546 | 3334 | 1.21 | |||
| 3 | A | 3206 | 3014 | 0.01 | |||
| 4 | A | 1806 | 1699 | 0.03 | |||
| 5 | A | 1658 | 1559 | 22.64 | |||
| 6 | A | 1345 | 1265 | 0.74 | |||
| 7 | A | 1312 | 1234 | 0.12 | |||
| 8 | A | 1067 | 1003 | 2.09 | |||
| 9 | A | 955 | 898 | 74.28 | |||
| 10 | A | 898 | 844 | 76.47 | |||
| 11 | A | 558 | 524 | 0.43 | |||
| 12 | A | 314 | 295 | 0.32 | |||
| 13 | A | 256 | 241 | 14.76 | |||
| 14 | B | 3637 | 3420 | 0.84 | |||
| 15 | B | 3544 | 3333 | 0.09 | |||
| 16 | B | 3206 | 3015 | 46.02 | |||
| 17 | B | 1667 | 1568 | 35.83 | |||
| 18 | B | 1409 | 1325 | 11.40 | |||
| 19 | B | 1206 | 1134 | 68.79 | |||
| 20 | B | 1150 | 1081 | 0.28 | |||
| 21 | B | 864 | 813 | 354.68 | |||
| 22 | B | 787 | 740 | 47.90 | |||
| 23 | B | 341 | 320 | 35.74 | |||
| 24 | B | 256 | 241 | 85.06 |
| A | B | C |
|---|---|---|
| 1.40914 | 0.13121 | 0.12205 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.595 | 0.025 |
| C2 | -0.316 | -0.595 | 0.025 |
| N3 | -0.316 | 1.864 | -0.112 |
| N4 | 0.316 | -1.864 | -0.112 |
| H5 | 1.412 | 0.635 | 0.022 |
| H6 | -1.412 | -0.635 | 0.022 |
| H7 | -1.326 | 1.763 | -0.020 |
| H8 | 1.326 | -1.763 | -0.020 |
| H9 | -0.016 | 2.488 | 0.637 |
| H10 | 0.016 | -2.488 | 0.637 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3466 | 1.4248 | 2.4626 | 1.0971 | 2.1209 | 2.0160 | 2.5652 | 2.0171 | 3.1567 | C2 | 1.3466 | 2.4626 | 1.4248 | 2.1209 | 1.0971 | 2.5652 | 2.0160 | 3.1567 | 2.0171 | N3 | 1.4248 | 2.4626 | 3.7816 | 2.1251 | 2.7324 | 1.0197 | 3.9826 | 1.0202 | 4.4283 | N4 | 2.4626 | 1.4248 | 3.7816 | 2.7324 | 2.1251 | 3.9826 | 1.0197 | 4.4283 | 1.0202 | H5 | 1.0971 | 2.1209 | 2.1251 | 2.7324 | 3.0969 | 2.9622 | 2.3997 | 2.4185 | 3.4754 | H6 | 2.1209 | 1.0971 | 2.7324 | 2.1251 | 3.0969 | 2.3997 | 2.9622 | 3.4754 | 2.4185 | H7 | 2.0160 | 2.5652 | 1.0197 | 3.9826 | 2.9622 | 2.3997 | 4.4122 | 1.6358 | 4.5054 | H8 | 2.5652 | 2.0160 | 3.9826 | 1.0197 | 2.3997 | 2.9622 | 4.4122 | 4.5054 | 1.6358 | H9 | 2.0171 | 3.1567 | 1.0202 | 4.4283 | 2.4185 | 3.4754 | 1.6358 | 4.5054 | 4.9751 | H10 | 3.1567 | 2.0171 | 4.4283 | 1.0202 | 3.4754 | 2.4185 | 4.5054 | 1.6358 | 4.9751 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.365 | C1 | C2 | H6 | 120.097 | |
| C1 | N3 | H7 | 110.010 | C1 | N3 | H9 | 110.075 | |
| C2 | C1 | N3 | 125.365 | C2 | C1 | H5 | 120.097 | |
| C2 | N4 | H8 | 110.010 | C2 | N4 | H10 | 110.075 | |
| N3 | C1 | H5 | 114.217 | N4 | C2 | H6 | 114.217 | |
| H7 | N3 | H9 | 106.620 | H8 | N4 | H10 | 106.620 |