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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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Geometry for NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-)
1A C2
1910171554
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) INChIKey=MGJKQDOBUOMPEZ-UHFFFAOYSA-N
MP2/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0889 |
|
0.0000 |
0.0889 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3195 |
|
0.0000 |
1.3195 |
0.0000 |
| N3 |
0.0000 |
1.1597 |
-0.6738 |
|
1.1551 |
-0.6738 |
0.1027 |
| N4 |
0.0000 |
-1.1597 |
-0.6738 |
|
-1.1551 |
-0.6738 |
-0.1027 |
| C5 |
-0.2461 |
2.4146 |
0.0232 |
|
2.4269 |
0.0232 |
-0.0313 |
| C6 |
0.2461 |
-2.4146 |
0.0232 |
|
-2.4269 |
0.0232 |
0.0313 |
| H7 |
-0.4550 |
1.0714 |
-1.5755 |
|
1.1075 |
-1.5755 |
-0.3583 |
| H8 |
0.4550 |
-1.0714 |
-1.5755 |
|
-1.1075 |
-1.5755 |
0.3583 |
| H9 |
-0.0439 |
3.2387 |
-0.6634 |
|
3.2299 |
-0.6634 |
0.2430 |
| H10 |
0.0439 |
-3.2387 |
-0.6634 |
|
-3.2299 |
-0.6634 |
-0.2430 |
| H11 |
0.4356 |
2.4779 |
0.8699 |
|
2.4296 |
0.8699 |
0.6533 |
| H12 |
-0.4356 |
-2.4779 |
0.8699 |
|
-2.4296 |
0.8699 |
-0.6533 |
| H13 |
-1.2712 |
2.4980 |
0.4021 |
|
2.6008 |
0.4021 |
-1.0450 |
| H14 |
1.2712 |
-2.4980 |
0.4021 |
|
-2.6008 |
0.4021 |
1.0450 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2306 |
1.3880 |
1.3880 |
2.4280 |
2.4280 |
2.0310 |
2.0310 |
3.3252 |
3.3252 |
2.6344 |
2.6344 |
2.8203 |
2.8203 |
| O2 |
1.2306 |
| 2.3061 |
2.3061 |
2.7516 |
2.7516 |
3.1202 |
3.1202 |
3.7978 |
3.7978 |
2.5558 |
2.5558 |
2.9492 |
2.9492 |
| N3 |
1.3880 |
2.3061 |
| 2.3193 |
1.4564 |
3.6499 |
1.0138 |
2.4490 |
2.0796 |
4.3986 |
2.0762 |
3.9755 |
2.1365 |
4.0190 |
| N4 |
1.3880 |
2.3061 |
2.3193 |
| 3.6499 |
1.4564 |
2.4490 |
1.0138 |
4.3986 |
2.0796 |
3.9755 |
2.0762 |
4.0190 |
2.1365 |
| C5 |
2.4280 |
2.7516 |
1.4564 |
3.6499 |
| 4.8543 |
2.0985 |
3.8987 |
1.0915 |
5.7023 |
1.0889 |
4.9689 |
1.0961 |
5.1556 |
| C6 |
2.4280 |
2.7516 |
3.6499 |
1.4564 |
4.8543 |
| 3.8987 |
2.0985 |
5.7023 |
1.0915 |
4.9689 |
1.0889 |
5.1556 |
1.0961 |
| H7 |
2.0310 |
3.1202 |
1.0138 |
2.4490 |
2.0985 |
3.8987 |
| 2.3280 |
2.3871 |
4.4338 |
2.9583 |
4.3102 |
2.5715 |
4.4307 |
| H8 |
2.0310 |
3.1202 |
2.4490 |
1.0138 |
3.8987 |
2.0985 |
2.3280 |
| 4.4338 |
2.3871 |
4.3102 |
2.9583 |
4.4307 |
2.5715 |
| H9 |
3.3252 |
3.7978 |
2.0796 |
4.3986 |
1.0915 |
5.7023 |
2.3871 |
4.4338 |
| 6.4781 |
1.7776 |
5.9317 |
1.7861 |
5.9813 |
| H10 |
3.3252 |
3.7978 |
4.3986 |
2.0796 |
5.7023 |
1.0915 |
4.4338 |
2.3871 |
6.4781 |
| 5.9317 |
1.7776 |
5.9813 |
1.7861 |
| H11 |
2.6344 |
2.5558 |
2.0762 |
3.9755 |
1.0889 |
4.9689 |
2.9583 |
4.3102 |
1.7776 |
5.9317 |
| 5.0318 |
1.7699 |
5.0673 |
| H12 |
2.6344 |
2.5558 |
3.9755 |
2.0762 |
4.9689 |
1.0889 |
4.3102 |
2.9583 |
5.9317 |
1.7776 |
5.0318 |
| 5.0673 |
1.7699 |
| H13 |
2.8203 |
2.9492 |
2.1365 |
4.0190 |
1.0961 |
5.1556 |
2.5715 |
4.4307 |
1.7861 |
5.9813 |
1.7699 |
5.0673 |
| 5.6058 |
| H14 |
2.8203 |
2.9492 |
4.0190 |
2.1365 |
5.1556 |
1.0961 |
4.4307 |
2.5715 |
5.9813 |
1.7861 |
5.0673 |
1.7699 |
5.6058 |
|
Maximum atom distance is 6.4781Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
117.192 |
|
C1 |
N4 |
C6 |
117.192 |
|
O2 |
C1 |
N3 |
123.331 |
|
O2 |
C1 |
N4 |
123.331 |
|
N3 |
C1 |
N4 |
113.338 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
114.580 |
|
C1 |
N4 |
H8 |
114.580 |
|
N3 |
C5 |
H9 |
108.559 |
|
N3 |
C5 |
H11 |
108.446 |
|
N3 |
C5 |
H13 |
112.896 |
|
N4 |
C6 |
H10 |
108.559 |
|
N4 |
C6 |
H12 |
108.446 |
|
N4 |
C6 |
H14 |
112.896 |
|
C5 |
N3 |
H7 |
115.138 |
|
C6 |
N4 |
H8 |
115.138 |
|
H9 |
C5 |
H11 |
109.224 |
|
H9 |
C5 |
H13 |
109.464 |
|
H10 |
C6 |
H12 |
109.224 |
|
H10 |
C6 |
H14 |
109.464 |
|
H11 |
C5 |
H13 |
108.196 |
|
H12 |
C6 |
H14 |
108.196 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.