| |
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 | -188.580253 |
| Energy at 298.15K | -188.590534 |
| Nuclear repulsion energy | 134.052070 |
| 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 | 3441 | 3262 | 1.21 | |||
| 2 | A | 3164 | 3000 | 1.53 | |||
| 3 | A | 3125 | 2962 | 11.87 | |||
| 4 | A | 3050 | 2891 | 76.18 | |||
| 5 | A | 1624 | 1539 | 1.72 | |||
| 6 | A | 1592 | 1509 | 0.02 | |||
| 7 | A | 1568 | 1486 | 1.10 | |||
| 8 | A | 1516 | 1437 | 0.02 | |||
| 9 | A | 1281 | 1214 | 19.70 | |||
| 10 | A | 1168 | 1107 | 3.65 | |||
| 11 | A | 1076 | 1020 | 0.07 | |||
| 12 | A | 960 | 910 | 58.33 | |||
| 13 | A | 666 | 631 | 114.65 | |||
| 14 | A | 329 | 312 | 9.84 | |||
| 15 | A | 311 | 295 | 0.14 | |||
| 16 | A | 161 | 153 | 1.41 | |||
| 17 | B | 3461 | 3281 | 0.31 | |||
| 18 | B | 3164 | 3000 | 43.79 | |||
| 19 | B | 3124 | 2961 | 57.86 | |||
| 20 | B | 3035 | 2877 | 6.05 | |||
| 21 | B | 1617 | 1533 | 9.51 | |||
| 22 | B | 1586 | 1504 | 16.04 | |||
| 23 | B | 1500 | 1422 | 1.71 | |||
| 24 | B | 1477 | 1400 | 0.02 | |||
| 25 | B | 1188 | 1126 | 2.82 | |||
| 26 | B | 1152 | 1092 | 33.12 | |||
| 27 | B | 982 | 931 | 3.10 | |||
| 28 | B | 777 | 737 | 36.17 | |||
| 29 | B | 481 | 456 | 3.02 | |||
| 30 | B | 229 | 217 | 1.19 |
| A | B | C |
|---|---|---|
| 0.46761 | 0.18000 | 0.14689 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.166 | 0.723 | -0.710 |
| N2 | 0.166 | -0.723 | -0.710 |
| C3 | 0.166 | 1.460 | 0.553 |
| C4 | -0.166 | -1.460 | 0.553 |
| H5 | -1.169 | 0.779 | -0.909 |
| H6 | 1.169 | -0.779 | -0.909 |
| H7 | -0.112 | 2.507 | 0.399 |
| H8 | -0.331 | 1.093 | 1.463 |
| H9 | 1.248 | 1.407 | 0.702 |
| H10 | 0.112 | -2.507 | 0.399 |
| H11 | 0.331 | -1.093 | 1.463 |
| H12 | -1.248 | -1.407 | 0.702 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4845 | 1.4994 | 2.5223 | 1.0237 | 2.0193 | 2.1011 | 2.2105 | 2.1120 | 3.4267 | 2.8757 | 2.7752 | N2 | 1.4845 | 2.5223 | 1.4994 | 2.0193 | 1.0237 | 3.4267 | 2.8757 | 2.7752 | 2.1011 | 2.2105 | 2.1120 | C3 | 1.4994 | 2.5223 | 2.9382 | 2.0935 | 2.8555 | 1.0941 | 1.0996 | 1.0938 | 3.9697 | 2.7153 | 3.1997 | C4 | 2.5223 | 1.4994 | 2.9382 | 2.8555 | 2.0935 | 3.9697 | 2.7153 | 3.1997 | 1.0941 | 1.0996 | 1.0938 | H5 | 1.0237 | 2.0193 | 2.0935 | 2.8555 | 2.8088 | 2.4113 | 2.5350 | 2.9716 | 3.7612 | 3.3735 | 2.7160 | H6 | 2.0193 | 1.0237 | 2.8555 | 2.0935 | 2.8088 | 3.7612 | 3.3735 | 2.7160 | 2.4113 | 2.5350 | 2.9716 | H7 | 2.1011 | 3.4267 | 1.0941 | 3.9697 | 2.4113 | 3.7612 | 1.7823 | 1.7754 | 5.0184 | 3.7798 | 4.0861 | H8 | 2.2105 | 2.8757 | 1.0996 | 2.7153 | 2.5350 | 3.3735 | 1.7823 | 1.7811 | 3.7798 | 2.2847 | 2.7695 | H9 | 2.1120 | 2.7752 | 1.0938 | 3.1997 | 2.9716 | 2.7160 | 1.7754 | 1.7811 | 4.0861 | 2.7695 | 3.7613 | H10 | 3.4267 | 2.1011 | 3.9697 | 1.0941 | 3.7612 | 2.4113 | 5.0184 | 3.7798 | 4.0861 | 1.7823 | 1.7754 | H11 | 2.8757 | 2.2105 | 2.7153 | 1.0996 | 3.3735 | 2.5350 | 3.7798 | 2.2847 | 2.7695 | 1.7823 | 1.7811 | H12 | 2.7752 | 2.1120 | 3.1997 | 1.0938 | 2.7160 | 2.9716 | 4.0861 | 2.7695 | 3.7613 | 1.7754 | 1.7811 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 115.410 | N1 | N2 | H6 | 105.770 | |
| N1 | C3 | H7 | 107.184 | N1 | C3 | H8 | 115.681 | |
| N1 | C3 | H9 | 108.041 | N2 | N1 | C3 | 115.410 | |
| N2 | N1 | H5 | 105.770 | N2 | C4 | H10 | 107.184 | |
| N2 | C4 | H11 | 115.681 | N2 | C4 | H12 | 108.041 | |
| C3 | N1 | H5 | 110.727 | C4 | N2 | H6 | 110.727 | |
| H7 | C3 | H8 | 108.671 | H7 | C3 | H9 | 108.477 | |
| H8 | C3 | H9 | 108.589 | H10 | C4 | H11 | 108.671 | |
| H10 | C4 | H12 | 108.477 | H11 | C4 | H12 | 108.589 |