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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -187.445638 |
| Energy at 298.15K | -187.452864 |
| HF Energy | -186.968808 |
| Nuclear repulsion energy | 118.176832 |
| 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 | 3153 | 3086 | ||||
| 2 | A1 | 3025 | 2960 | ||||
| 3 | A1 | 1547 | 1514 | ||||
| 4 | A1 | 1445 | 1415 | ||||
| 5 | A1 | 1268 | 1242 | ||||
| 6 | A1 | 1059 | 1036 | ||||
| 7 | A1 | 732 | 717 | ||||
| 8 | A1 | 353 | 346 | ||||
| 9 | A2 | 3092 | 3027 | ||||
| 10 | A2 | 1556 | 1523 | ||||
| 11 | A2 | 1079 | 1056 | ||||
| 12 | A2 | 431 | 422 | ||||
| 13 | A2 | 95 | 93 | ||||
| 14 | B1 | 3093 | 3027 | ||||
| 15 | B1 | 1578 | 1544 | ||||
| 16 | B1 | 954 | 933 | ||||
| 17 | B1 | 195 | 191 | ||||
| 18 | B2 | 3151 | 3084 | ||||
| 19 | B2 | 3021 | 2957 | ||||
| 20 | B2 | 1537 | 1504 | ||||
| 21 | B2 | 1413 | 1383 | ||||
| 22 | B2 | 1160 | 1135 | ||||
| 23 | B2 | 797 | 780 | ||||
| 24 | B2 | 560 | 549 |
| A | B | C |
|---|---|---|
| 0.49636 | 0.21268 | 0.15794 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.649 | 0.823 |
| N2 | 0.000 | -0.649 | 0.823 |
| C3 | 0.000 | 1.396 | -0.538 |
| C4 | 0.000 | -1.396 | -0.538 |
| H5 | 0.000 | 2.462 | -0.297 |
| H6 | 0.000 | -2.462 | -0.297 |
| H7 | 0.897 | 1.138 | -1.119 |
| H8 | -0.897 | 1.138 | -1.119 |
| H9 | -0.897 | -1.138 | -1.119 |
| H10 | 0.897 | -1.138 | -1.119 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2984 | 1.5527 | 2.4569 | 2.1314 | 3.3071 | 2.1946 | 2.1946 | 2.7875 | 2.7875 | N2 | 1.2984 | 2.4569 | 1.5527 | 3.3071 | 2.1314 | 2.7875 | 2.7875 | 2.1946 | 2.1946 | C3 | 1.5527 | 2.4569 | 2.7922 | 1.0929 | 3.8658 | 1.0998 | 1.0998 | 2.7499 | 2.7499 | C4 | 2.4569 | 1.5527 | 2.7922 | 3.8658 | 1.0929 | 2.7499 | 2.7499 | 1.0998 | 1.0998 | H5 | 2.1314 | 3.3071 | 1.0929 | 3.8658 | 4.9245 | 1.7986 | 1.7986 | 3.7998 | 3.7998 | H6 | 3.3071 | 2.1314 | 3.8658 | 1.0929 | 4.9245 | 3.7998 | 3.7998 | 1.7986 | 1.7986 | H7 | 2.1946 | 2.7875 | 1.0998 | 2.7499 | 1.7986 | 3.7998 | 1.7944 | 2.8975 | 2.2751 | H8 | 2.1946 | 2.7875 | 1.0998 | 2.7499 | 1.7986 | 3.7998 | 1.7944 | 2.2751 | 2.8975 | H9 | 2.7875 | 2.1946 | 2.7499 | 1.0998 | 3.7998 | 1.7986 | 2.8975 | 2.2751 | 1.7944 | H10 | 2.7875 | 2.1946 | 2.7499 | 1.0998 | 3.7998 | 1.7986 | 2.2751 | 2.8975 | 1.7944 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.754 | N1 | C3 | H5 | 106.035 | |
| N1 | C3 | H7 | 110.499 | N1 | C3 | H8 | 110.499 | |
| N2 | N1 | C3 | 118.754 | N2 | C4 | H6 | 106.035 | |
| N2 | C4 | H9 | 110.499 | N2 | C4 | H10 | 110.499 | |
| H5 | C3 | H7 | 110.223 | H5 | C3 | H8 | 110.223 | |
| H6 | C4 | H9 | 110.223 | H6 | C4 | H10 | 110.223 | |
| H7 | C3 | H8 | 109.327 | H9 | C4 | H10 | 109.327 |