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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 | -35.257272 |
| Energy at 298.15K | -35.267577 |
| Nuclear repulsion energy | 78.995768 |
| 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 | 3480 | 3396 | 0.00 | |||
| 2 | A | 3093 | 3018 | 4.21 | |||
| 3 | A | 3041 | 2968 | 18.25 | |||
| 4 | A | 2940 | 2870 | 125.89 | |||
| 5 | A | 1559 | 1522 | 3.35 | |||
| 6 | A | 1546 | 1509 | 0.19 | |||
| 7 | A | 1515 | 1479 | 0.07 | |||
| 8 | A | 1476 | 1441 | 0.01 | |||
| 9 | A | 1262 | 1231 | 15.50 | |||
| 10 | A | 1148 | 1121 | 0.66 | |||
| 11 | A | 1120 | 1093 | 0.48 | |||
| 12 | A | 930 | 907 | 46.12 | |||
| 13 | A | 689 | 673 | 171.13 | |||
| 14 | A | 330 | 322 | 9.94 | |||
| 15 | A | 291 | 284 | 0.48 | |||
| 16 | A | 188 | 183 | 0.14 | |||
| 17 | B | 3497 | 3413 | 2.05 | |||
| 18 | B | 3092 | 3018 | 70.63 | |||
| 19 | B | 3041 | 2968 | 89.90 | |||
| 20 | B | 2926 | 2856 | 12.80 | |||
| 21 | B | 1540 | 1503 | 10.57 | |||
| 22 | B | 1510 | 1474 | 12.99 | |||
| 23 | B | 1478 | 1443 | 1.75 | |||
| 24 | B | 1464 | 1429 | 0.61 | |||
| 25 | B | 1166 | 1138 | 4.28 | |||
| 26 | B | 1141 | 1114 | 23.64 | |||
| 27 | B | 998 | 974 | 0.57 | |||
| 28 | B | 733 | 715 | 43.81 | |||
| 29 | B | 493 | 481 | 3.89 | |||
| 30 | B | 214 | 209 | 1.44 |
| A | B | C |
|---|---|---|
| 0.47186 | 0.17608 | 0.14382 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.154 | 0.719 | -0.700 |
| N2 | 0.154 | -0.719 | -0.700 |
| C3 | 0.154 | 1.486 | 0.554 |
| C4 | -0.154 | -1.486 | 0.554 |
| H5 | -1.128 | 0.825 | -0.994 |
| H6 | 1.128 | -0.825 | -0.994 |
| H7 | -0.108 | 2.538 | 0.362 |
| H8 | -0.390 | 1.141 | 1.457 |
| H9 | 1.237 | 1.424 | 0.748 |
| H10 | 0.108 | -2.538 | 0.362 |
| H11 | 0.390 | -1.141 | 1.457 |
| H12 | -1.237 | -1.424 | 0.748 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4701 | 1.5021 | 2.5366 | 1.0238 | 2.0281 | 2.1072 | 2.2108 | 2.1278 | 3.4358 | 2.8997 | 2.8040 | N2 | 1.4701 | 2.5366 | 1.5021 | 2.0281 | 1.0238 | 3.4358 | 2.8997 | 2.8040 | 2.1072 | 2.2108 | 2.1278 | C3 | 1.5021 | 2.5366 | 2.9877 | 2.1166 | 2.9476 | 1.1012 | 1.1090 | 1.1017 | 4.0289 | 2.7878 | 3.2311 | C4 | 2.5366 | 1.5021 | 2.9877 | 2.9476 | 2.1166 | 4.0289 | 2.7878 | 3.2311 | 1.1012 | 1.1090 | 1.1017 | H5 | 1.0238 | 2.0281 | 2.1166 | 2.9476 | 2.7955 | 2.4119 | 2.5799 | 2.9982 | 3.8312 | 3.4901 | 2.8472 | H6 | 2.0281 | 1.0238 | 2.9476 | 2.1166 | 2.7955 | 3.8312 | 3.4901 | 2.8472 | 2.4119 | 2.5799 | 2.9982 | H7 | 2.1072 | 3.4358 | 1.1012 | 4.0289 | 2.4119 | 3.8312 | 1.7973 | 1.7881 | 5.0808 | 3.8708 | 4.1380 | H8 | 2.2108 | 2.8997 | 1.1090 | 2.7878 | 2.5799 | 3.4901 | 1.7973 | 1.7969 | 3.8708 | 2.4117 | 2.7929 | H9 | 2.1278 | 2.8040 | 1.1017 | 3.2311 | 2.9982 | 2.8472 | 1.7881 | 1.7969 | 4.1380 | 2.7929 | 3.7723 | H10 | 3.4358 | 2.1072 | 4.0289 | 1.1012 | 3.8312 | 2.4119 | 5.0808 | 3.8708 | 4.1380 | 1.7973 | 1.7881 | H11 | 2.8997 | 2.2108 | 2.7878 | 1.1090 | 3.4901 | 2.5799 | 3.8708 | 2.4117 | 2.7929 | 1.7973 | 1.7969 | H12 | 2.8040 | 2.1278 | 3.2311 | 1.1017 | 2.8472 | 2.9982 | 4.1380 | 2.7929 | 3.7723 | 1.7881 | 1.7969 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 117.167 | N1 | N2 | H6 | 107.476 | |
| N1 | C3 | H7 | 107.074 | N1 | C3 | H8 | 114.877 | |
| N1 | C3 | H9 | 108.630 | N2 | N1 | C3 | 117.167 | |
| N2 | N1 | H5 | 107.476 | N2 | C4 | H10 | 107.074 | |
| N2 | C4 | H11 | 114.877 | N2 | C4 | H12 | 108.630 | |
| C3 | N1 | H5 | 112.470 | C4 | N2 | H6 | 112.470 | |
| H7 | C3 | H8 | 108.823 | H7 | C3 | H9 | 108.527 | |
| H8 | C3 | H9 | 108.747 | H10 | C4 | H11 | 108.823 | |
| H10 | C4 | H12 | 108.527 | H11 | C4 | H12 | 108.747 |