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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 N(CH3)2CONH2 (Urea, N,N-dimethyl-)
1A C1
1910171554
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) INChIKey=YBBLOADPFWKNGS-UHFFFAOYSA-N
wB97X-D/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.5438 |
0.6477 |
0.1646 |
|
2.4768 |
0.8653 |
0.1841 |
| O2 |
1.2353 |
-1.3278 |
-0.0868 |
|
1.3465 |
-1.2152 |
-0.0832 |
| C3 |
0.7605 |
-0.2026 |
-0.0380 |
|
0.7754 |
-0.1357 |
-0.0336 |
| N4 |
-0.5902 |
0.0416 |
-0.0239 |
|
-0.5914 |
-0.0096 |
-0.0277 |
| H5 |
1.2968 |
1.6723 |
0.6360 |
|
1.1427 |
1.7759 |
0.6508 |
| N6 |
1.5821 |
0.9241 |
0.0195 |
|
1.4958 |
1.0578 |
0.0335 |
| H7 |
-2.1866 |
-1.1130 |
-0.7539 |
|
-2.0769 |
-1.2954 |
-0.7727 |
| H8 |
-2.0933 |
-0.9985 |
1.0213 |
|
-2.0052 |
-1.1807 |
1.0035 |
| H9 |
-0.9128 |
-1.9951 |
0.1257 |
|
-0.7369 |
-2.0673 |
0.1124 |
| C10 |
-1.5001 |
-1.0781 |
0.1011 |
|
-1.4015 |
-1.2046 |
0.0871 |
| H11 |
-1.3361 |
1.8007 |
0.9131 |
|
-1.4932 |
1.6741 |
0.9105 |
| H12 |
-2.1406 |
1.3043 |
-0.5871 |
|
-2.2419 |
1.1161 |
-0.5968 |
| H13 |
-0.5366 |
2.0343 |
-0.6701 |
|
-0.7068 |
1.9829 |
-0.6664 |
| C14 |
-1.1705 |
1.3656 |
-0.0839 |
|
-1.2841 |
1.2592 |
-0.0869 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
C3 |
N4 |
H5 |
N6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
| H1 |
| 2.3828 |
1.9860 |
3.1975 |
1.6813 |
1.0110 |
5.1303 |
4.9946 |
4.3512 |
4.3972 |
4.1161 |
4.7895 |
3.4797 |
3.7912 |
| O2 |
2.3828 |
|
1.2223 |
2.2829 |
3.0866 |
2.2809 |
3.4930 |
3.5236 |
2.2594 |
2.7532 |
4.1712 |
4.3099 |
3.8450 |
3.6114 |
| C3 |
1.9860 |
1.2223 |
|
1.3726 |
2.0633 |
1.3957 |
3.1665 |
3.1463 |
2.4575 |
2.4282 |
3.0517 |
3.3149 |
2.6619 |
2.4880 |
| N4 |
3.1975 |
2.2829 |
1.3726 |
| 2.5798 |
2.3451 |
2.1011 |
2.1056 |
2.0675 |
1.4482 |
2.1280 |
2.0774 |
2.0956 |
1.4468 |
| H5 |
1.6813 |
3.0866 |
2.0633 |
2.5798 |
|
1.0106 |
4.6717 |
4.3330 |
4.3119 |
3.9590 |
2.6506 |
3.6671 |
2.2800 |
2.5885 |
| N6 |
1.0110 |
2.2809 |
1.3957 |
2.3451 |
1.0106 |
| 4.3533 |
4.2672 |
3.8415 |
3.6764 |
3.1753 |
3.7909 |
2.4894 |
2.7898 |
| H7 |
5.1303 |
3.4930 |
3.1665 |
2.1011 |
4.6717 |
4.3533 |
| 1.7813 |
1.7817 |
1.0971 |
3.4629 |
2.4235 |
3.5546 |
2.7613 |
| H8 |
4.9946 |
3.5236 |
3.1463 |
2.1056 |
4.3330 |
4.2672 |
1.7813 |
| 1.7857 |
1.0977 |
2.9018 |
2.8093 |
3.8056 |
2.7681 |
| H9 |
4.3512 |
2.2594 |
2.4575 |
2.0675 |
4.3119 |
3.8415 |
1.7817 |
1.7857 |
|
1.0892 |
3.8996 |
3.5919 |
4.1244 |
3.3771 |
| C10 |
4.3972 |
2.7532 |
2.4282 |
1.4482 |
3.9590 |
3.6764 |
1.0971 |
1.0977 |
1.0892 |
| 2.9956 |
2.5612 |
3.3482 |
2.4728 |
| H11 |
4.1161 |
4.1712 |
3.0517 |
2.1280 |
2.6506 |
3.1753 |
3.4629 |
2.9018 |
3.8996 |
2.9956 |
| 1.7732 |
1.7889 |
1.1003 |
| H12 |
4.7895 |
4.3099 |
3.3149 |
2.0774 |
3.6671 |
3.7909 |
2.4235 |
2.8093 |
3.5919 |
2.5612 |
1.7732 |
| 1.7643 |
1.0945 |
| H13 |
3.4797 |
3.8450 |
2.6619 |
2.0956 |
2.2800 |
2.4894 |
3.5546 |
3.8056 |
4.1244 |
3.3482 |
1.7889 |
1.7643 |
|
1.0921 |
| C14 |
3.7912 |
3.6114 |
2.4880 |
1.4468 |
2.5885 |
2.7898 |
2.7613 |
2.7681 |
3.3771 |
2.4728 |
1.1003 |
1.0945 |
1.0921 |
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Maximum atom distance is 5.1303Å
between atoms H1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C3 |
N4 |
123.129 |
|
O2 |
C3 |
N6 |
121.068 |
|
C3 |
N4 |
C10 |
118.788 |
|
C3 |
N4 |
C14 |
123.855 |
|
N4 |
C3 |
N6 |
115.801 |
|
C10 |
N4 |
C14 |
117.327 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N6 |
C3 |
110.193 |
|
H1 |
N6 |
H5 |
112.542 |
|
C3 |
N6 |
H5 |
117.170 |
|
N4 |
C10 |
H7 |
110.520 |
|
N4 |
C10 |
H8 |
110.845 |
|
N4 |
C10 |
H9 |
108.302 |
|
N4 |
C14 |
H11 |
112.619 |
|
N4 |
C14 |
H12 |
108.863 |
|
N4 |
C14 |
H13 |
110.472 |
|
H7 |
C10 |
H8 |
108.511 |
|
H7 |
C10 |
H9 |
109.165 |
|
H8 |
C10 |
H9 |
109.477 |
|
H11 |
C14 |
H12 |
107.781 |
|
H11 |
C14 |
H13 |
109.365 |
|
H12 |
C14 |
H13 |
107.576 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.