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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 | -188.573357 |
| Energy at 298.15K | -188.583637 |
| Nuclear repulsion energy | 134.021673 |
| 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 | 3440 | 3272 | 1.23 | |||
| 2 | A | 3164 | 3010 | 1.52 | |||
| 3 | A | 3124 | 2972 | 11.95 | |||
| 4 | A | 3050 | 2901 | 76.14 | |||
| 5 | A | 1624 | 1545 | 1.72 | |||
| 6 | A | 1592 | 1514 | 0.02 | |||
| 7 | A | 1568 | 1491 | 1.09 | |||
| 8 | A | 1516 | 1442 | 0.02 | |||
| 9 | A | 1281 | 1218 | 19.79 | |||
| 10 | A | 1168 | 1111 | 3.64 | |||
| 11 | A | 1075 | 1022 | 0.07 | |||
| 12 | A | 960 | 913 | 58.54 | |||
| 13 | A | 666 | 634 | 113.86 | |||
| 14 | A | 329 | 313 | 9.75 | |||
| 15 | A | 311 | 296 | 0.16 | |||
| 16 | A | 161 | 153 | 1.43 | |||
| 17 | B | 3460 | 3292 | 0.33 | |||
| 18 | B | 3164 | 3010 | 43.94 | |||
| 19 | B | 3123 | 2971 | 57.97 | |||
| 20 | B | 3035 | 2887 | 6.03 | |||
| 21 | B | 1617 | 1539 | 9.46 | |||
| 22 | B | 1586 | 1509 | 16.00 | |||
| 23 | B | 1500 | 1427 | 1.73 | |||
| 24 | B | 1477 | 1405 | 0.03 | |||
| 25 | B | 1188 | 1130 | 2.81 | |||
| 26 | B | 1152 | 1096 | 33.23 | |||
| 27 | B | 981 | 933 | 3.16 | |||
| 28 | B | 778 | 740 | 36.03 | |||
| 29 | B | 481 | 457 | 2.99 | |||
| 30 | B | 229 | 218 | 1.18 |
| A | B | C |
|---|---|---|
| 0.46736 | 0.17992 | 0.14682 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.166 | 0.724 | -0.711 |
| N2 | 0.166 | -0.724 | -0.711 |
| C3 | 0.166 | 1.460 | 0.553 |
| C4 | -0.166 | -1.460 | 0.553 |
| H5 | -1.169 | 0.778 | -0.908 |
| H6 | 1.169 | -0.778 | -0.908 |
| H7 | -0.112 | 2.507 | 0.400 |
| H8 | -0.331 | 1.093 | 1.463 |
| H9 | 1.249 | 1.407 | 0.701 |
| H10 | 0.112 | -2.507 | 0.400 |
| H11 | 0.331 | -1.093 | 1.463 |
| H12 | -1.249 | -1.407 | 0.701 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4850 | 1.4999 | 2.5230 | 1.0239 | 2.0194 | 2.1014 | 2.2110 | 2.1124 | 3.4275 | 2.8763 | 2.7759 | N2 | 1.4850 | 2.5230 | 1.4999 | 2.0194 | 1.0239 | 3.4275 | 2.8763 | 2.7759 | 2.1014 | 2.2110 | 2.1124 | C3 | 1.4999 | 2.5230 | 2.9389 | 2.0937 | 2.8551 | 1.0942 | 1.0998 | 1.0939 | 3.9704 | 2.7156 | 3.2006 | C4 | 2.5230 | 1.4999 | 2.9389 | 2.8551 | 2.0937 | 3.9704 | 2.7156 | 3.2006 | 1.0942 | 1.0998 | 1.0939 | H5 | 1.0239 | 2.0194 | 2.0937 | 2.8551 | 2.8092 | 2.4117 | 2.5348 | 2.9719 | 3.7611 | 3.3727 | 2.7152 | H6 | 2.0194 | 1.0239 | 2.8551 | 2.0937 | 2.8092 | 3.7611 | 3.3727 | 2.7152 | 2.4117 | 2.5348 | 2.9719 | H7 | 2.1014 | 3.4275 | 1.0942 | 3.9704 | 2.4117 | 3.7611 | 1.7826 | 1.7757 | 5.0191 | 3.7801 | 4.0869 | H8 | 2.2110 | 2.8763 | 1.0998 | 2.7156 | 2.5348 | 3.3727 | 1.7826 | 1.7814 | 3.7801 | 2.2843 | 2.7703 | H9 | 2.1124 | 2.7759 | 1.0939 | 3.2006 | 2.9719 | 2.7152 | 1.7757 | 1.7814 | 4.0869 | 2.7703 | 3.7625 | H10 | 3.4275 | 2.1014 | 3.9704 | 1.0942 | 3.7611 | 2.4117 | 5.0191 | 3.7801 | 4.0869 | 1.7826 | 1.7757 | H11 | 2.8763 | 2.2110 | 2.7156 | 1.0998 | 3.3727 | 2.5348 | 3.7801 | 2.2843 | 2.7703 | 1.7826 | 1.7814 | H12 | 2.7759 | 2.1124 | 3.2006 | 1.0939 | 2.7152 | 2.9719 | 4.0869 | 2.7703 | 3.7625 | 1.7757 | 1.7814 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 115.400 | N1 | N2 | H6 | 105.733 | |
| N1 | C3 | H7 | 107.171 | N1 | C3 | H8 | 115.680 | |
| N1 | C3 | H9 | 108.032 | N2 | N1 | C3 | 115.400 | |
| N2 | N1 | H5 | 105.733 | N2 | C4 | H10 | 107.171 | |
| N2 | C4 | H11 | 115.680 | N2 | C4 | H12 | 108.032 | |
| C3 | N1 | H5 | 110.698 | C4 | N2 | H6 | 110.698 | |
| H7 | C3 | H8 | 108.679 | H7 | C3 | H9 | 108.485 | |
| H8 | C3 | H9 | 108.597 | H10 | C4 | H11 | 108.679 | |
| H10 | C4 | H12 | 108.485 | H11 | C4 | H12 | 108.597 |