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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
HF/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0978 |
|
0.0000 |
0.0978 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.2931 |
|
0.0000 |
1.2931 |
0.0000 |
| N3 |
0.0000 |
1.1488 |
-0.6471 |
|
1.1452 |
-0.6471 |
0.0911 |
| N4 |
0.0000 |
-1.1488 |
-0.6471 |
|
-1.1452 |
-0.6471 |
-0.0911 |
| C5 |
-0.2210 |
2.4166 |
0.0142 |
|
2.4266 |
0.0142 |
-0.0286 |
| C6 |
0.2210 |
-2.4166 |
0.0142 |
|
-2.4266 |
0.0142 |
0.0286 |
| H7 |
-0.3577 |
1.0706 |
-1.5698 |
|
1.0956 |
-1.5698 |
-0.2717 |
| H8 |
0.3577 |
-1.0706 |
-1.5698 |
|
-1.0956 |
-1.5698 |
0.2717 |
| H9 |
-0.0087 |
3.2156 |
-0.6864 |
|
3.2062 |
-0.6864 |
0.2464 |
| H10 |
0.0087 |
-3.2156 |
-0.6864 |
|
-3.2062 |
-0.6864 |
-0.2464 |
| H11 |
0.4503 |
2.5024 |
0.8560 |
|
2.4588 |
0.8560 |
0.6475 |
| H12 |
-0.4503 |
-2.5024 |
0.8560 |
|
-2.4588 |
0.8560 |
-0.6475 |
| H13 |
-1.2389 |
2.5281 |
0.3792 |
|
2.6184 |
0.3792 |
-1.0344 |
| H14 |
1.2389 |
-2.5281 |
0.3792 |
|
-2.6184 |
0.3792 |
1.0344 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1953 |
1.3692 |
1.3692 |
2.4282 |
2.4282 |
2.0137 |
2.0137 |
3.3099 |
3.3099 |
2.6533 |
2.6533 |
2.8294 |
2.8294 |
| O2 |
1.1953 |
| 2.2548 |
2.2548 |
2.7430 |
2.7430 |
3.0774 |
3.0774 |
3.7761 |
3.7761 |
2.5799 |
2.5799 |
2.9599 |
2.9599 |
| N3 |
1.3692 |
2.2548 |
| 2.2976 |
1.4470 |
3.6330 |
0.9927 |
2.4300 |
2.0672 |
4.3646 |
2.0723 |
3.9741 |
2.1191 |
4.0135 |
| N4 |
1.3692 |
2.2548 |
2.2976 |
| 3.6330 |
1.4470 |
2.4300 |
0.9927 |
4.3646 |
2.0672 |
3.9741 |
2.0723 |
4.0135 |
2.1191 |
| C5 |
2.4282 |
2.7430 |
1.4470 |
3.6330 |
| 4.8534 |
2.0832 |
3.8736 |
1.0837 |
5.6803 |
1.0801 |
4.9958 |
1.0870 |
5.1686 |
| C6 |
2.4282 |
2.7430 |
3.6330 |
1.4470 |
4.8534 |
| 3.8736 |
2.0832 |
5.6803 |
1.0837 |
4.9958 |
1.0801 |
5.1686 |
1.0870 |
| H7 |
2.0137 |
3.0774 |
0.9927 |
2.4300 |
2.0832 |
3.8736 |
| 2.2575 |
2.3459 |
4.3916 |
2.9305 |
4.3196 |
2.5884 |
4.3930 |
| H8 |
2.0137 |
3.0774 |
2.4300 |
0.9927 |
3.8736 |
2.0832 |
2.2575 |
| 4.3916 |
2.3459 |
4.3196 |
2.9305 |
4.3930 |
2.5884 |
| H9 |
3.3099 |
3.7761 |
2.0672 |
4.3646 |
1.0837 |
5.6803 |
2.3459 |
4.3916 |
| 6.4313 |
1.7603 |
5.9389 |
1.7668 |
5.9735 |
| H10 |
3.3099 |
3.7761 |
4.3646 |
2.0672 |
5.6803 |
1.0837 |
4.3916 |
2.3459 |
6.4313 |
| 5.9389 |
1.7603 |
5.9735 |
1.7668 |
| H11 |
2.6533 |
2.5799 |
2.0723 |
3.9741 |
1.0801 |
4.9958 |
2.9305 |
4.3196 |
1.7603 |
5.9389 |
| 5.0852 |
1.7554 |
5.1142 |
| H12 |
2.6533 |
2.5799 |
3.9741 |
2.0723 |
4.9958 |
1.0801 |
4.3196 |
2.9305 |
5.9389 |
1.7603 |
5.0852 |
| 5.1142 |
1.7554 |
| H13 |
2.8294 |
2.9599 |
2.1191 |
4.0135 |
1.0870 |
5.1686 |
2.5884 |
4.3930 |
1.7668 |
5.9735 |
1.7554 |
5.1142 |
| 5.6307 |
| H14 |
2.8294 |
2.9599 |
4.0135 |
2.1191 |
5.1686 |
1.0870 |
4.3930 |
2.5884 |
5.9735 |
1.7668 |
5.1142 |
1.7554 |
5.6307 |
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Maximum atom distance is 6.4313Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
119.110 |
|
C1 |
N4 |
C6 |
119.110 |
|
O2 |
C1 |
N3 |
122.960 |
|
O2 |
C1 |
N4 |
122.960 |
|
N3 |
C1 |
N4 |
114.080 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.076 |
|
C1 |
N4 |
H8 |
116.076 |
|
N3 |
C5 |
H9 |
108.696 |
|
N3 |
C5 |
H11 |
109.321 |
|
N3 |
C5 |
H13 |
112.728 |
|
N4 |
C6 |
H10 |
108.696 |
|
N4 |
C6 |
H12 |
109.321 |
|
N4 |
C6 |
H14 |
112.728 |
|
C5 |
N3 |
H7 |
116.032 |
|
C6 |
N4 |
H8 |
116.032 |
|
H9 |
C5 |
H11 |
108.878 |
|
H9 |
C5 |
H13 |
108.960 |
|
H10 |
C6 |
H12 |
108.878 |
|
H10 |
C6 |
H14 |
108.960 |
|
H11 |
C5 |
H13 |
108.191 |
|
H12 |
C6 |
H14 |
108.191 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.