| |
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 | -190.242874 |
| Energy at 298.15K | -190.253281 |
| HF Energy | -190.048639 |
| Nuclear repulsion energy | 136.610057 |
| 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 | 3528 | 3348 | 0.68 | |||
| 2 | A | 3159 | 2999 | 2.50 | |||
| 3 | A | 3116 | 2958 | 8.79 | |||
| 4 | A | 3040 | 2886 | 107.46 | |||
| 5 | A | 1582 | 1502 | 1.71 | |||
| 6 | A | 1567 | 1488 | 0.60 | |||
| 7 | A | 1540 | 1462 | 0.15 | |||
| 8 | A | 1492 | 1416 | 0.07 | |||
| 9 | A | 1289 | 1223 | 15.67 | |||
| 10 | A | 1170 | 1110 | 0.39 | |||
| 11 | A | 1149 | 1091 | 1.46 | |||
| 12 | A | 957 | 909 | 27.34 | |||
| 13 | A | 748 | 710 | 143.54 | |||
| 14 | A | 342 | 325 | 9.83 | |||
| 15 | A | 317 | 301 | 0.04 | |||
| 16 | A | 184 | 175 | 0.85 | |||
| 17 | B | 3545 | 3365 | 1.07 | |||
| 18 | B | 3159 | 2999 | 54.56 | |||
| 19 | B | 3116 | 2958 | 73.05 | |||
| 20 | B | 3024 | 2870 | 8.15 | |||
| 21 | B | 1566 | 1487 | 10.47 | |||
| 22 | B | 1532 | 1455 | 13.56 | |||
| 23 | B | 1489 | 1413 | 0.26 | |||
| 24 | B | 1474 | 1399 | 0.64 | |||
| 25 | B | 1197 | 1136 | 2.81 | |||
| 26 | B | 1160 | 1101 | 23.08 | |||
| 27 | B | 1037 | 984 | 0.02 | |||
| 28 | B | 800 | 760 | 36.31 | |||
| 29 | B | 512 | 486 | 2.45 | |||
| 30 | B | 231 | 220 | 1.17 |
| A | B | C |
|---|---|---|
| 0.49496 | 0.18547 | 0.15257 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.158 | 0.696 | -0.686 |
| N2 | 0.158 | -0.696 | -0.686 |
| C3 | 0.158 | 1.443 | 0.531 |
| C4 | -0.158 | -1.443 | 0.531 |
| H5 | -1.151 | 0.764 | -0.891 |
| H6 | 1.151 | -0.764 | -0.891 |
| H7 | -0.121 | 2.486 | 0.363 |
| H8 | -0.343 | 1.096 | 1.446 |
| H9 | 1.239 | 1.408 | 0.699 |
| H10 | 0.121 | -2.486 | 0.363 |
| H11 | 0.343 | -1.096 | 1.446 |
| H12 | -1.239 | -1.408 | 0.699 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4269 | 1.4622 | 2.4602 | 1.0161 | 1.9717 | 2.0756 | 2.1774 | 2.0919 | 3.3620 | 2.8299 | 2.7403 | N2 | 1.4269 | 2.4602 | 1.4622 | 1.9717 | 1.0161 | 3.3620 | 2.8299 | 2.7403 | 2.0756 | 2.1774 | 2.0919 | C3 | 1.4622 | 2.4602 | 2.9027 | 2.0482 | 2.8068 | 1.0932 | 1.0998 | 1.0942 | 3.9326 | 2.7052 | 3.1786 | C4 | 2.4602 | 1.4622 | 2.9027 | 2.8068 | 2.0482 | 3.9326 | 2.7052 | 3.1786 | 1.0932 | 1.0998 | 1.0942 | H5 | 1.0161 | 1.9717 | 2.0482 | 2.8068 | 2.7632 | 2.3661 | 2.4955 | 2.9415 | 3.7092 | 3.3401 | 2.6933 | H6 | 1.9717 | 1.0161 | 2.8068 | 2.0482 | 2.7632 | 3.7092 | 3.3401 | 2.6933 | 2.3661 | 2.4955 | 2.9415 | H7 | 2.0756 | 3.3620 | 1.0932 | 3.9326 | 2.3661 | 3.7092 | 1.7762 | 1.7679 | 4.9783 | 3.7711 | 4.0649 | H8 | 2.1774 | 2.8299 | 1.0998 | 2.7052 | 2.4955 | 3.3401 | 1.7762 | 1.7766 | 3.7711 | 2.2968 | 2.7622 | H9 | 2.0919 | 2.7403 | 1.0942 | 3.1786 | 2.9415 | 2.6933 | 1.7679 | 1.7766 | 4.0649 | 2.7622 | 3.7500 | H10 | 3.3620 | 2.0756 | 3.9326 | 1.0932 | 3.7092 | 2.3661 | 4.9783 | 3.7711 | 4.0649 | 1.7762 | 1.7679 | H11 | 2.8299 | 2.1774 | 2.7052 | 1.0998 | 3.3401 | 2.4955 | 3.7711 | 2.2968 | 2.7622 | 1.7762 | 1.7766 | H12 | 2.7403 | 2.0919 | 3.1786 | 1.0942 | 2.6933 | 2.9415 | 4.0649 | 2.7622 | 3.7500 | 1.7679 | 1.7766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.758 | N1 | N2 | H6 | 106.410 | |
| N1 | C3 | H7 | 107.760 | N1 | C3 | H8 | 115.678 | |
| N1 | C3 | H9 | 108.981 | N2 | N1 | C3 | 116.758 | |
| N2 | N1 | H5 | 106.410 | N2 | C4 | H10 | 107.760 | |
| N2 | C4 | H11 | 115.678 | N2 | C4 | H12 | 108.981 | |
| C3 | N1 | H5 | 110.173 | C4 | N2 | H6 | 110.173 | |
| H7 | C3 | H8 | 108.179 | H7 | C3 | H9 | 107.852 | |
| H8 | C3 | H9 | 108.142 | H10 | C4 | H11 | 108.179 | |
| H10 | C4 | H12 | 107.852 | H11 | C4 | H12 | 108.142 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | -0.468 | |||
| 2 | N | -0.468 | |||
| 3 | C | -0.306 | |||
| 4 | C | -0.306 | |||
| 5 | H | 0.323 | |||
| 6 | H | 0.323 | |||
| 7 | H | 0.161 | |||
| 8 | H | 0.136 | |||
| 9 | H | 0.154 | |||
| 10 | H | 0.161 | |||
| 11 | H | 0.136 | |||
| 12 | H | 0.154 |
| x | y | z | |
|---|---|---|---|
| x | 5.018 | -0.223 | 0.000 |
| y | -0.223 | 6.272 | 0.000 |
| z | 0.000 | 0.000 | 4.898 |
| <r2> | 91.746 |
|---|---|
| (<r2>)1/2 | 9.578 |