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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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| A | B | C |
|---|---|---|
| 0.37470 | 0.34589 | 0.18068 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCO | 1.221 | 1 | 2 | 1997God/Bro:405 | |||
| rCN | 1.378 | 1 | 3 | 1997God/Bro:405 | |||
| rNH | 0.998 | 4 | 8 | 1997God/Bro:405 | pointing away from O | ||
| rNH | 1.021 | 4 | 7 | 1997God/Bro:405 | |||
| aNCN | 114.71 | 3 | 1 | 4 | 1997God/Bro:405 | ||
| aNCO | 122.64 | 2 | 1 | 3 | 1997God/Bro:405 | ||
| aHNC | 119.21 | 1 | 3 | 6 | 1997God/Bro:405 | pointing away from O | |
| aHNC | 112.78 | 1 | 3 | 5 | 1997God/Bro:405 | ||
| aHNH | 118.61 | 5 | 3 | 6 | 1997God/Bro:405 | ||
| dNCNO | 180 | 3 | 1 | 4 | 2 | 1997God/Bro:405 | |
| dHNCO | 156.9 | 2 | 1 | 3 | 6 | 1997God/Bro:405 | H pointing away from O |
| dHNCO | 10.8 | 2 | 1 | 3 | 5 | 1997God/Bro:405 | |
| Bond Type | Count |
|---|---|
| C=O | 1 |
| C-N | 2 |
| H-N | 4 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 0.1360 |
| O2 | 0.0000 | 0.0000 | 1.3571 |
| N3 | -0.1024 | 1.1558 | -0.6072 |
| N4 | 0.1024 | -1.1558 | -0.6072 |
| H5 | 0.0000 | 1.9999 | -0.0416 |
| H6 | 0.2399 | 1.1640 | -1.5444 |
| H7 | 0.0000 | -1.9999 | -0.0416 |
| H8 | -0.2399 | -1.1640 | -1.5444 |
| C1 | O2 | N3 | N4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2211 | 1.3779 | 1.3779 | 2.0078 | 2.0582 | 2.0078 | 2.0582 | |
| O2 | 1.2211 | 2.2814 | 2.2814 | 2.4405 | 3.1355 | 2.4405 | 3.1355 | |
| N3 | 1.3779 | 2.2814 | 2.3206 | 1.0212 | 0.9978 | 3.2076 | 2.5057 | |
| N4 | 1.3779 | 2.2814 | 2.3206 | 3.2076 | 2.5057 | 1.0212 | 0.9978 | |
| H5 | 2.0078 | 2.4405 | 1.0212 | 3.2076 | 1.7363 | 3.9998 | 3.5108 | |
| H6 | 2.0582 | 3.1355 | 0.9978 | 2.5057 | 1.7363 | 3.5108 | 2.3769 | |
| H7 | 2.0078 | 2.4405 | 3.2076 | 1.0212 | 3.9998 | 3.5108 | 1.7363 | |
| H8 | 2.0582 | 3.1355 | 2.5057 | 0.9978 | 3.5108 | 2.3769 | 1.7363 |
| squib | reference | DOI |
|---|---|---|
| 1997God/Bro:405 | Godfrey, P., Brown, R., Hunter, A., The Shape of Urea, J. of Mol. Struct., V413-414,(1997), pgs. 405-414 | 10.1016/S0022-2860(97)00176-2 |
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