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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
TPSSh/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 |
0.0993 |
|
0.0993 |
0.0001 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3287 |
|
1.3287 |
0.0013 |
0.0000 |
| N3 |
0.0000 |
1.1615 |
-0.6591 |
|
-0.6591 |
-0.0006 |
1.1615 |
| N4 |
0.0000 |
-1.1615 |
-0.6591 |
|
-0.6591 |
-0.0006 |
-1.1615 |
| C5 |
-0.2427 |
2.4333 |
0.0069 |
|
0.0072 |
-0.2427 |
2.4333 |
| C6 |
0.2427 |
-2.4333 |
0.0069 |
|
0.0067 |
0.2427 |
-2.4333 |
| H7 |
-0.3520 |
1.0795 |
-1.6045 |
|
-1.6041 |
-0.3536 |
1.0795 |
| H8 |
0.3520 |
-1.0795 |
-1.6045 |
|
-1.6048 |
0.3505 |
-1.0795 |
| H9 |
0.2509 |
3.2373 |
-0.5456 |
|
-0.5459 |
0.2504 |
3.2373 |
| H10 |
-0.2509 |
-3.2373 |
-0.5456 |
|
-0.5454 |
-0.2514 |
-3.2373 |
| H11 |
0.1820 |
2.3632 |
1.0081 |
|
1.0080 |
0.1830 |
2.3632 |
| H12 |
-0.1820 |
-2.3632 |
1.0081 |
|
1.0083 |
-0.1810 |
-2.3632 |
| H13 |
-1.3118 |
2.6663 |
0.1011 |
|
0.1023 |
-1.3117 |
2.6663 |
| H14 |
1.3118 |
-2.6663 |
0.1011 |
|
0.0998 |
1.3119 |
-2.6663 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2294 |
1.3871 |
1.3871 |
2.4471 |
2.4471 |
2.0475 |
2.0475 |
3.3105 |
3.3105 |
2.5385 |
2.5385 |
2.9715 |
2.9715 |
| O2 |
1.2294 |
| 2.3022 |
2.3022 |
2.7797 |
2.7797 |
3.1453 |
3.1453 |
3.7492 |
3.7492 |
2.3918 |
2.3918 |
3.2151 |
3.2151 |
| N3 |
1.3871 |
2.3022 |
| 2.3229 |
1.4560 |
3.6640 |
1.0121 |
2.4575 |
2.0941 |
4.4074 |
2.0632 |
3.9033 |
2.1361 |
4.1171 |
| N4 |
1.3871 |
2.3022 |
2.3229 |
| 3.6640 |
1.4560 |
2.4575 |
1.0121 |
4.4074 |
2.0941 |
3.9033 |
2.0632 |
4.1171 |
2.1361 |
| C5 |
2.4471 |
2.7797 |
1.4560 |
3.6640 |
| 4.8907 |
2.1074 |
3.9102 |
1.0934 |
5.6975 |
1.0898 |
4.9002 |
1.0982 |
5.3320 |
| C6 |
2.4471 |
2.7797 |
3.6640 |
1.4560 |
4.8907 |
| 3.9102 |
2.1074 |
5.6975 |
1.0934 |
4.9002 |
1.0898 |
5.3320 |
1.0982 |
| H7 |
2.0475 |
3.1453 |
1.0121 |
2.4575 |
2.1074 |
3.9102 |
| 2.2709 |
2.4781 |
4.4459 |
2.9595 |
4.3251 |
2.5195 |
4.4393 |
| H8 |
2.0475 |
3.1453 |
2.4575 |
1.0121 |
3.9102 |
2.1074 |
2.2709 |
| 4.4459 |
2.4781 |
4.3251 |
2.9595 |
4.4393 |
2.5195 |
| H9 |
3.3105 |
3.7492 |
2.0941 |
4.4074 |
1.0934 |
5.6975 |
2.4781 |
4.4459 |
| 6.4941 |
1.7841 |
5.8282 |
1.7850 |
6.0329 |
| H10 |
3.3105 |
3.7492 |
4.4074 |
2.0941 |
5.6975 |
1.0934 |
4.4459 |
2.4781 |
6.4941 |
| 5.8282 |
1.7841 |
6.0329 |
1.7850 |
| H11 |
2.5385 |
2.3918 |
2.0632 |
3.9033 |
1.0898 |
4.9002 |
2.9595 |
4.3251 |
1.7841 |
5.8282 |
| 4.7404 |
1.7737 |
5.2340 |
| H12 |
2.5385 |
2.3918 |
3.9033 |
2.0632 |
4.9002 |
1.0898 |
4.3251 |
2.9595 |
5.8282 |
1.7841 |
4.7404 |
| 5.2340 |
1.7737 |
| H13 |
2.9715 |
3.2151 |
2.1361 |
4.1171 |
1.0982 |
5.3320 |
2.5195 |
4.4393 |
1.7850 |
6.0329 |
1.7737 |
5.2340 |
| 5.9430 |
| H14 |
2.9715 |
3.2151 |
4.1171 |
2.1361 |
5.3320 |
1.0982 |
4.4393 |
2.5195 |
6.0329 |
1.7850 |
5.2340 |
1.7737 |
5.9430 |
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Maximum atom distance is 6.4941Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
118.769 |
|
C1 |
N4 |
C6 |
118.769 |
|
O2 |
C1 |
N3 |
123.143 |
|
O2 |
C1 |
N4 |
123.143 |
|
N3 |
C1 |
N4 |
113.713 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.287 |
|
C1 |
N4 |
H8 |
116.287 |
|
N3 |
C5 |
H9 |
109.629 |
|
N3 |
C5 |
H11 |
107.405 |
|
N3 |
C5 |
H13 |
112.757 |
|
N4 |
C6 |
H10 |
109.629 |
|
N4 |
C6 |
H12 |
107.405 |
|
N4 |
C6 |
H14 |
112.757 |
|
C5 |
N3 |
H7 |
116.106 |
|
C6 |
N4 |
H8 |
116.106 |
|
H9 |
C5 |
H11 |
109.608 |
|
H9 |
C5 |
H13 |
109.072 |
|
H10 |
C6 |
H12 |
109.608 |
|
H10 |
C6 |
H14 |
109.072 |
|
H11 |
C5 |
H13 |
108.316 |
|
H12 |
C6 |
H14 |
108.316 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.