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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
G3B3
This model chemistry uses a geometry from
B3LYP/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 |
0.1007 |
|
0.0000 |
0.1007 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3257 |
|
0.0000 |
1.3257 |
0.0000 |
| N3 |
0.0000 |
1.1618 |
-0.6586 |
|
1.1577 |
-0.6586 |
0.0971 |
| N4 |
0.0000 |
-1.1618 |
-0.6586 |
|
-1.1577 |
-0.6586 |
-0.0971 |
| C5 |
-0.2323 |
2.4349 |
0.0071 |
|
2.4457 |
0.0071 |
-0.0280 |
| C6 |
0.2323 |
-2.4349 |
0.0071 |
|
-2.4457 |
0.0071 |
0.0280 |
| H7 |
-0.3812 |
1.0796 |
-1.5927 |
|
1.1077 |
-1.5927 |
-0.2896 |
| H8 |
0.3812 |
-1.0796 |
-1.5927 |
|
-1.1077 |
-1.5927 |
0.2896 |
| H9 |
0.1277 |
3.2469 |
-0.6317 |
|
3.2248 |
-0.6317 |
0.3986 |
| H10 |
-0.1277 |
-3.2469 |
-0.6317 |
|
-3.2248 |
-0.6317 |
-0.3986 |
| H11 |
0.3278 |
2.4391 |
0.9428 |
|
2.4031 |
0.9428 |
0.5304 |
| H12 |
-0.3278 |
-2.4391 |
0.9428 |
|
-2.4031 |
0.9428 |
-0.5304 |
| H13 |
-1.2916 |
2.6089 |
0.2446 |
|
2.7077 |
0.2446 |
-1.0691 |
| H14 |
1.2916 |
-2.6089 |
0.2446 |
|
-2.7077 |
0.2446 |
1.0691 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2250 |
1.3879 |
1.3879 |
2.4477 |
2.4477 |
2.0441 |
2.0441 |
3.3309 |
3.3309 |
2.6011 |
2.6011 |
2.9147 |
2.9147 |
| O2 |
1.2250 |
| 2.2994 |
2.2994 |
2.7787 |
2.7787 |
3.1350 |
3.1350 |
3.7934 |
3.7934 |
2.4906 |
2.4906 |
3.1054 |
3.1054 |
| N3 |
1.3879 |
2.2994 |
| 2.3236 |
1.4553 |
3.6651 |
1.0122 |
2.4580 |
2.0892 |
4.4106 |
2.0745 |
3.9545 |
2.1397 |
4.0869 |
| N4 |
1.3879 |
2.2994 |
2.3236 |
| 3.6651 |
1.4553 |
2.4580 |
1.0122 |
4.4106 |
2.0892 |
3.9545 |
2.0745 |
4.0869 |
2.1397 |
| C5 |
2.4477 |
2.7787 |
1.4553 |
3.6651 |
| 4.8918 |
2.1020 |
3.9099 |
1.0941 |
5.7185 |
1.0905 |
4.9638 |
1.0994 |
5.2743 |
| C6 |
2.4477 |
2.7787 |
3.6651 |
1.4553 |
4.8918 |
| 3.9099 |
2.1020 |
5.7185 |
1.0941 |
4.9638 |
1.0905 |
5.2743 |
1.0994 |
| H7 |
2.0441 |
3.1350 |
1.0122 |
2.4580 |
2.1020 |
3.9099 |
| 2.2899 |
2.4247 |
4.4392 |
2.9630 |
4.3374 |
2.5580 |
4.4474 |
| H8 |
2.0441 |
3.1350 |
2.4580 |
1.0122 |
3.9099 |
2.1020 |
2.2899 |
| 4.4392 |
2.4247 |
4.3374 |
2.9630 |
4.4474 |
2.5580 |
| H9 |
3.3309 |
3.7934 |
2.0892 |
4.4106 |
1.0941 |
5.7185 |
2.4247 |
4.4392 |
| 6.4987 |
1.7809 |
5.9175 |
1.7858 |
6.0343 |
| H10 |
3.3309 |
3.7934 |
4.4106 |
2.0892 |
5.7185 |
1.0941 |
4.4392 |
2.4247 |
6.4987 |
| 5.9175 |
1.7809 |
6.0343 |
1.7858 |
| H11 |
2.6011 |
2.4906 |
2.0745 |
3.9545 |
1.0905 |
4.9638 |
2.9630 |
4.3374 |
1.7809 |
5.9175 |
| 4.9220 |
1.7717 |
5.1864 |
| H12 |
2.6011 |
2.4906 |
3.9545 |
2.0745 |
4.9638 |
1.0905 |
4.3374 |
2.9630 |
5.9175 |
1.7809 |
4.9220 |
| 5.1864 |
1.7717 |
| H13 |
2.9147 |
3.1054 |
2.1397 |
4.0869 |
1.0994 |
5.2743 |
2.5580 |
4.4474 |
1.7858 |
6.0343 |
1.7717 |
5.1864 |
| 5.8223 |
| H14 |
2.9147 |
3.1054 |
4.0869 |
2.1397 |
5.2743 |
1.0994 |
4.4474 |
2.5580 |
6.0343 |
1.7858 |
5.1864 |
1.7717 |
5.8223 |
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Maximum atom distance is 6.4987Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
118.882 |
|
C1 |
N4 |
C6 |
118.882 |
|
O2 |
C1 |
N3 |
123.139 |
|
O2 |
C1 |
N4 |
123.139 |
|
N3 |
C1 |
N4 |
113.722 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.596 |
|
C1 |
N4 |
H8 |
116.596 |
|
N3 |
C5 |
H9 |
108.826 |
|
N3 |
C5 |
H11 |
108.582 |
|
N3 |
C5 |
H13 |
113.553 |
|
N4 |
C6 |
H10 |
108.826 |
|
N4 |
C6 |
H12 |
108.582 |
|
N4 |
C6 |
H14 |
113.553 |
|
C5 |
N3 |
H7 |
115.410 |
|
C6 |
N4 |
H8 |
115.410 |
|
H9 |
C5 |
H11 |
108.420 |
|
H9 |
C5 |
H13 |
109.173 |
|
H10 |
C6 |
H12 |
108.420 |
|
H10 |
C6 |
H14 |
109.173 |
|
H11 |
C5 |
H13 |
108.170 |
|
H12 |
C6 |
H14 |
108.170 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.