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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -188.824330 |
| Energy at 298.15K | |
| HF Energy | -188.093132 |
| Nuclear repulsion energy | 122.217511 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3215 | 3050 | 1.18 | |||
| 2 | A1 | 3067 | 2910 | 13.07 | |||
| 3 | A1 | 1573 | 1493 | 6.04 | |||
| 4 | A1 | 1488 | 1412 | 0.60 | |||
| 5 | A1 | 1423 | 1350 | 22.23 | |||
| 6 | A1 | 1106 | 1049 | 3.96 | |||
| 7 | A1 | 903 | 856 | 0.14 | |||
| 8 | A1 | 382 | 362 | 0.65 | |||
| 9 | A2 | 3154 | 2992 | 0.00 | |||
| 10 | A2 | 1499 | 1422 | 0.00 | |||
| 11 | A2 | 1080 | 1024 | 0.00 | |||
| 12 | A2 | 465 | 441 | 0.00 | |||
| 13 | A2 | 97i | 92i | 0.00 | |||
| 14 | B1 | 3149 | 2987 | 31.00 | |||
| 15 | B1 | 1526 | 1447 | 24.07 | |||
| 16 | B1 | 953 | 904 | 4.89 | |||
| 17 | B1 | 227 | 215 | 0.27 | |||
| 18 | B2 | 3214 | 3049 | 24.62 | |||
| 19 | B2 | 3068 | 2910 | 1.73 | |||
| 20 | B2 | 1480 | 1404 | 16.07 | |||
| 21 | B2 | 1403 | 1331 | 0.80 | |||
| 22 | B2 | 1188 | 1127 | 10.66 | |||
| 23 | B2 | 993 | 942 | 10.39 | |||
| 24 | B2 | 618 | 587 | 0.21 |
| A | B | C |
|---|---|---|
| 0.54035 | 0.22744 | 0.17036 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.627 | -0.786 |
| N2 | 0.000 | -0.627 | -0.786 |
| C3 | 0.000 | 1.344 | 0.505 |
| C4 | 0.000 | -1.344 | 0.505 |
| H5 | 0.000 | 2.409 | 0.282 |
| H6 | 0.000 | -2.409 | 0.282 |
| H7 | -0.888 | 1.095 | 1.095 |
| H8 | 0.888 | 1.095 | 1.095 |
| H9 | 0.888 | -1.095 | 1.095 |
| H10 | -0.888 | -1.095 | 1.095 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2546 | 1.4771 | 2.3570 | 2.0779 | 3.2192 | 2.1326 | 2.1326 | 2.7010 | 2.7010 | N2 | 1.2546 | 2.3570 | 1.4771 | 3.2192 | 2.0779 | 2.7010 | 2.7010 | 2.1326 | 2.1326 | C3 | 1.4771 | 2.3570 | 2.6889 | 1.0880 | 3.7605 | 1.0954 | 1.0954 | 2.6623 | 2.6623 | C4 | 2.3570 | 1.4771 | 2.6889 | 3.7605 | 1.0880 | 2.6623 | 2.6623 | 1.0954 | 1.0954 | H5 | 2.0779 | 3.2192 | 1.0880 | 3.7605 | 4.8188 | 1.7828 | 1.7828 | 3.7054 | 3.7054 | H6 | 3.2192 | 2.0779 | 3.7605 | 1.0880 | 4.8188 | 3.7054 | 3.7054 | 1.7828 | 1.7828 | H7 | 2.1326 | 2.7010 | 1.0954 | 2.6623 | 1.7828 | 3.7054 | 1.7767 | 2.8198 | 2.1898 | H8 | 2.1326 | 2.7010 | 1.0954 | 2.6623 | 1.7828 | 3.7054 | 1.7767 | 2.1898 | 2.8198 | H9 | 2.7010 | 2.1326 | 2.6623 | 1.0954 | 3.7054 | 1.7828 | 2.8198 | 2.1898 | 1.7767 | H10 | 2.7010 | 2.1326 | 2.6623 | 1.0954 | 3.7054 | 1.7828 | 2.1898 | 2.8198 | 1.7767 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.046 | N1 | C3 | H5 | 107.229 | |
| N1 | C3 | H7 | 111.130 | N1 | C3 | H8 | 111.130 | |
| N2 | N1 | C3 | 119.046 | N2 | C4 | H6 | 107.229 | |
| N2 | C4 | H9 | 111.130 | N2 | C4 | H10 | 111.130 | |
| H5 | C3 | H7 | 109.475 | H5 | C3 | H8 | 109.475 | |
| H6 | C4 | H9 | 109.475 | H6 | C4 | H10 | 109.475 | |
| H7 | C3 | H8 | 108.383 | H9 | C4 | H10 | 108.383 |