| |
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 | -189.932418 |
| Energy at 298.15K | -189.942936 |
| Nuclear repulsion energy | 136.905084 |
| 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 | 3568 | 3408 | 0.28 | |||
| 2 | A | 3132 | 2992 | 2.90 | |||
| 3 | A | 3093 | 2954 | 12.39 | |||
| 4 | A | 3020 | 2885 | 89.37 | |||
| 5 | A | 1610 | 1537 | 1.05 | |||
| 6 | A | 1555 | 1485 | 1.22 | |||
| 7 | A | 1524 | 1456 | 0.21 | |||
| 8 | A | 1485 | 1418 | 0.34 | |||
| 9 | A | 1309 | 1251 | 18.63 | |||
| 10 | A | 1191 | 1138 | 0.00 | |||
| 11 | A | 1158 | 1106 | 0.49 | |||
| 12 | A | 962 | 918 | 26.50 | |||
| 13 | A | 788 | 753 | 143.50 | |||
| 14 | A | 348 | 332 | 8.55 | |||
| 15 | A | 332 | 318 | 0.78 | |||
| 16 | A | 200 | 191 | 1.01 | |||
| 17 | B | 3584 | 3424 | 0.75 | |||
| 18 | B | 3132 | 2991 | 55.36 | |||
| 19 | B | 3092 | 2954 | 68.98 | |||
| 20 | B | 3006 | 2871 | 8.25 | |||
| 21 | B | 1552 | 1482 | 13.49 | |||
| 22 | B | 1522 | 1454 | 16.84 | |||
| 23 | B | 1506 | 1438 | 0.19 | |||
| 24 | B | 1474 | 1408 | 2.24 | |||
| 25 | B | 1201 | 1147 | 3.76 | |||
| 26 | B | 1166 | 1113 | 22.67 | |||
| 27 | B | 1051 | 1004 | 0.08 | |||
| 28 | B | 819 | 782 | 36.64 | |||
| 29 | B | 523 | 500 | 2.38 | |||
| 30 | B | 234 | 223 | 1.08 |
| A | B | C |
|---|---|---|
| 0.49016 | 0.18857 | 0.15397 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.155 | 0.694 | -0.691 |
| N2 | 0.155 | -0.694 | -0.691 |
| C3 | 0.155 | 1.428 | 0.536 |
| C4 | -0.155 | -1.428 | 0.536 |
| H5 | -1.142 | 0.771 | -0.904 |
| H6 | 1.142 | -0.771 | -0.904 |
| H7 | -0.085 | 2.482 | 0.363 |
| H8 | -0.384 | 1.093 | 1.435 |
| H9 | 1.231 | 1.357 | 0.732 |
| H10 | 0.085 | -2.482 | 0.363 |
| H11 | 0.384 | -1.093 | 1.435 |
| H12 | -1.231 | -1.357 | 0.732 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4221 | 1.4630 | 2.4511 | 1.0124 | 1.9680 | 2.0774 | 2.1753 | 2.0946 | 3.3553 | 2.8289 | 2.7188 | N2 | 1.4221 | 2.4511 | 1.4630 | 1.9680 | 1.0124 | 3.3553 | 2.8289 | 2.7188 | 2.0774 | 2.1753 | 2.0946 | C3 | 1.4630 | 2.4511 | 2.8725 | 2.0455 | 2.8072 | 1.0949 | 1.1007 | 1.0960 | 3.9146 | 2.6858 | 3.1170 | C4 | 2.4511 | 1.4630 | 2.8725 | 2.8072 | 2.0455 | 3.9146 | 2.6858 | 3.1170 | 1.0949 | 1.1007 | 1.0960 | H5 | 1.0124 | 1.9680 | 2.0455 | 2.8072 | 2.7557 | 2.3772 | 2.4789 | 2.9410 | 3.7004 | 3.3569 | 2.6858 | H6 | 1.9680 | 1.0124 | 2.8072 | 2.0455 | 2.7557 | 3.7004 | 3.3569 | 2.6858 | 2.3772 | 2.4789 | 2.9410 | H7 | 2.0774 | 3.3553 | 1.0949 | 3.9146 | 2.3772 | 3.7004 | 1.7803 | 1.7699 | 4.9675 | 3.7613 | 4.0239 | H8 | 2.1753 | 2.8289 | 1.1007 | 2.6858 | 2.4789 | 3.3569 | 1.7803 | 1.7808 | 3.7613 | 2.3162 | 2.6853 | H9 | 2.0946 | 2.7188 | 1.0960 | 3.1170 | 2.9410 | 2.6858 | 1.7699 | 1.7808 | 4.0239 | 2.6853 | 3.6643 | H10 | 3.3553 | 2.0774 | 3.9146 | 1.0949 | 3.7004 | 2.3772 | 4.9675 | 3.7613 | 4.0239 | 1.7803 | 1.7699 | H11 | 2.8289 | 2.1753 | 2.6858 | 1.1007 | 3.3569 | 2.4789 | 3.7613 | 2.3162 | 2.6853 | 1.7803 | 1.7808 | H12 | 2.7188 | 2.0946 | 3.1170 | 1.0960 | 2.6858 | 2.9410 | 4.0239 | 2.6853 | 3.6643 | 1.7699 | 1.7808 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.323 | N1 | N2 | H6 | 106.667 | |
| N1 | C3 | H7 | 107.741 | N1 | C3 | H8 | 115.372 | |
| N1 | C3 | H9 | 109.039 | N2 | N1 | C3 | 116.323 | |
| N2 | N1 | H5 | 106.667 | N2 | C4 | H10 | 107.741 | |
| N2 | C4 | H11 | 115.372 | N2 | C4 | H12 | 109.039 | |
| C3 | N1 | H5 | 110.122 | C4 | N2 | H6 | 110.122 | |
| H7 | C3 | H8 | 108.352 | H7 | C3 | H9 | 107.767 | |
| H8 | C3 | H9 | 108.327 | H10 | C4 | H11 | 108.352 | |
| H10 | C4 | H12 | 107.767 | H11 | C4 | H12 | 108.327 |