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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 | -188.332511 |
| Energy at 298.15K | |
| HF Energy | -187.945360 |
| Nuclear repulsion energy | 120.595298 |
| 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 | 3242 | 3032 | 1.92 | |||
| 2 | A1 | 3098 | 2897 | 13.89 | |||
| 3 | A1 | 1693 | 1583 | 5.72 | |||
| 4 | A1 | 1564 | 1463 | 0.32 | |||
| 5 | A1 | 1505 | 1408 | 21.44 | |||
| 6 | A1 | 1152 | 1078 | 6.68 | |||
| 7 | A1 | 875 | 818 | 0.07 | |||
| 8 | A1 | 361 | 337 | 0.52 | |||
| 9 | A2 | 3167 | 2961 | 0.00 | |||
| 10 | A2 | 1575 | 1472 | 0.00 | |||
| 11 | A2 | 1154 | 1080 | 0.00 | |||
| 12 | A2 | 486 | 454 | 0.00 | |||
| 13 | A2 | 73i | 68i | 0.00 | |||
| 14 | B1 | 3166 | 2961 | 42.00 | |||
| 15 | B1 | 1595 | 1492 | 28.62 | |||
| 16 | B1 | 1021 | 955 | 5.03 | |||
| 17 | B1 | 173 | 162 | 0.51 | |||
| 18 | B2 | 3240 | 3030 | 28.46 | |||
| 19 | B2 | 3092 | 2892 | 1.77 | |||
| 20 | B2 | 1554 | 1454 | 15.09 | |||
| 21 | B2 | 1491 | 1394 | 1.34 | |||
| 22 | B2 | 1234 | 1154 | 12.20 | |||
| 23 | B2 | 943 | 882 | 7.38 | |||
| 24 | B2 | 645 | 603 | 0.59 |
| A | B | C |
|---|---|---|
| 0.54075 | 0.21446 | 0.16306 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.627 | -0.784 |
| N2 | 0.000 | -0.627 | -0.784 |
| C3 | 0.000 | 1.396 | 0.506 |
| C4 | 0.000 | -1.396 | 0.506 |
| H5 | 0.000 | 2.450 | 0.238 |
| H6 | 0.000 | -2.450 | 0.238 |
| H7 | -0.891 | 1.173 | 1.105 |
| H8 | 0.891 | 1.173 | 1.105 |
| H9 | 0.891 | -1.173 | 1.105 |
| H10 | -0.891 | -1.173 | 1.105 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2540 | 1.5017 | 2.3991 | 2.0893 | 3.2417 | 2.1578 | 2.1578 | 2.7563 | 2.7563 | N2 | 1.2540 | 2.3991 | 1.5017 | 3.2417 | 2.0893 | 2.7563 | 2.7563 | 2.1578 | 2.1578 | C3 | 1.5017 | 2.3991 | 2.7916 | 1.0874 | 3.8547 | 1.0959 | 1.0959 | 2.7836 | 2.7836 | C4 | 2.3991 | 1.5017 | 2.7916 | 3.8547 | 1.0874 | 2.7836 | 2.7836 | 1.0959 | 1.0959 | H5 | 2.0893 | 3.2417 | 1.0874 | 3.8547 | 4.8991 | 1.7819 | 1.7819 | 3.8295 | 3.8295 | H6 | 3.2417 | 2.0893 | 3.8547 | 1.0874 | 4.8991 | 3.8295 | 3.8295 | 1.7819 | 1.7819 | H7 | 2.1578 | 2.7563 | 1.0959 | 2.7836 | 1.7819 | 3.8295 | 1.7816 | 2.9452 | 2.3453 | H8 | 2.1578 | 2.7563 | 1.0959 | 2.7836 | 1.7819 | 3.8295 | 1.7816 | 2.3453 | 2.9452 | H9 | 2.7563 | 2.1578 | 2.7836 | 1.0959 | 3.8295 | 1.7819 | 2.9452 | 2.3453 | 1.7816 | H10 | 2.7563 | 2.1578 | 2.7836 | 1.0959 | 3.8295 | 1.7819 | 2.3453 | 2.9452 | 1.7816 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 120.795 | N1 | C3 | H5 | 106.502 | |
| N1 | C3 | H7 | 111.382 | N1 | C3 | H8 | 111.382 | |
| N2 | N1 | C3 | 120.795 | N2 | C4 | H6 | 106.502 | |
| N2 | C4 | H9 | 111.382 | N2 | C4 | H10 | 111.382 | |
| H5 | C3 | H7 | 109.394 | H5 | C3 | H8 | 109.394 | |
| H6 | C4 | H9 | 109.394 | H6 | C4 | H10 | 109.394 | |
| H7 | C3 | H8 | 108.742 | H9 | C4 | H10 | 108.742 |