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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
B3LYPultrafine/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0940 |
|
0.0937 |
-0.0073 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3220 |
|
1.3180 |
-0.1027 |
0.0000 |
| N3 |
0.0000 |
1.1643 |
-0.6556 |
|
-0.6536 |
0.0509 |
1.1643 |
| N4 |
0.0000 |
-1.1643 |
-0.6556 |
|
-0.6536 |
0.0509 |
-1.1643 |
| C5 |
-0.2111 |
2.4422 |
0.0113 |
|
-0.0052 |
-0.2113 |
2.4422 |
| C6 |
0.2111 |
-2.4422 |
0.0113 |
|
0.0276 |
0.2096 |
-2.4422 |
| H7 |
-0.3414 |
1.0911 |
-1.6044 |
|
-1.6260 |
-0.2157 |
1.0911 |
| H8 |
0.3414 |
-1.0911 |
-1.6044 |
|
-1.5730 |
0.4649 |
-1.0911 |
| H9 |
0.0553 |
3.2499 |
-0.6810 |
|
-0.6746 |
0.1080 |
3.2499 |
| H10 |
-0.0553 |
-3.2499 |
-0.6810 |
|
-0.6832 |
-0.0023 |
-3.2499 |
| H11 |
0.4394 |
2.4960 |
0.8900 |
|
0.9215 |
0.3689 |
2.4960 |
| H12 |
-0.4394 |
-2.4960 |
0.8900 |
|
0.8532 |
-0.5072 |
-2.4960 |
| H13 |
-1.2513 |
2.5805 |
0.3471 |
|
0.2489 |
-1.2745 |
2.5805 |
| H14 |
1.2513 |
-2.5805 |
0.3471 |
|
0.4433 |
1.2205 |
-2.5805 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2280 |
1.3848 |
1.3848 |
2.4527 |
2.4527 |
2.0473 |
2.0473 |
3.3415 |
3.3415 |
2.6564 |
2.6564 |
2.8791 |
2.8791 |
| O2 |
1.2280 |
| 2.2949 |
2.2949 |
2.7797 |
2.7797 |
3.1418 |
3.1418 |
3.8179 |
3.8179 |
2.5709 |
2.5709 |
3.0291 |
3.0291 |
| N3 |
1.3848 |
2.2949 |
| 2.3287 |
1.4568 |
3.6737 |
1.0110 |
2.4705 |
2.0864 |
4.4146 |
2.0869 |
3.9975 |
2.1394 |
4.0737 |
| N4 |
1.3848 |
2.2949 |
2.3287 |
| 3.6737 |
1.4568 |
2.4705 |
1.0110 |
4.4146 |
2.0864 |
3.9975 |
2.0869 |
4.0737 |
2.1394 |
| C5 |
2.4527 |
2.7797 |
1.4568 |
3.6737 |
| 4.9026 |
2.1102 |
3.9242 |
1.0966 |
5.7361 |
1.0946 |
5.0210 |
1.1018 |
5.2421 |
| C6 |
2.4527 |
2.7797 |
3.6737 |
1.4568 |
4.9026 |
| 3.9242 |
2.1102 |
5.7361 |
1.0966 |
5.0210 |
1.0946 |
5.2421 |
1.1018 |
| H7 |
2.0473 |
3.1418 |
1.0110 |
2.4705 |
2.1102 |
3.9242 |
| 2.2865 |
2.3813 |
4.4473 |
2.9674 |
4.3702 |
2.6182 |
4.4526 |
| H8 |
2.0473 |
3.1418 |
2.4705 |
1.0110 |
3.9242 |
2.1102 |
2.2865 |
| 4.4473 |
2.3813 |
4.3702 |
2.9674 |
4.4526 |
2.6182 |
| H9 |
3.3415 |
3.8179 |
2.0864 |
4.4146 |
1.0966 |
5.7361 |
2.3813 |
4.4473 |
| 6.5007 |
1.7843 |
5.9773 |
1.7923 |
6.0400 |
| H10 |
3.3415 |
3.8179 |
4.4146 |
2.0864 |
5.7361 |
1.0966 |
4.4473 |
2.3813 |
6.5007 |
| 5.9773 |
1.7843 |
6.0400 |
1.7923 |
| H11 |
2.6564 |
2.5709 |
2.0869 |
3.9975 |
1.0946 |
5.0210 |
2.9674 |
4.3702 |
1.7843 |
5.9773 |
| 5.0687 |
1.7777 |
5.1696 |
| H12 |
2.6564 |
2.5709 |
3.9975 |
2.0869 |
5.0210 |
1.0946 |
4.3702 |
2.9674 |
5.9773 |
1.7843 |
5.0687 |
| 5.1696 |
1.7777 |
| H13 |
2.8791 |
3.0291 |
2.1394 |
4.0737 |
1.1018 |
5.2421 |
2.6182 |
4.4526 |
1.7923 |
6.0400 |
1.7777 |
5.1696 |
| 5.7358 |
| H14 |
2.8791 |
3.0291 |
4.0737 |
2.1394 |
5.2421 |
1.1018 |
4.4526 |
2.6182 |
6.0400 |
1.7923 |
5.1696 |
1.7777 |
5.7358 |
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Maximum atom distance is 6.5007Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
119.323 |
|
C1 |
N4 |
C6 |
119.323 |
|
O2 |
C1 |
N3 |
122.775 |
|
O2 |
C1 |
N4 |
122.775 |
|
N3 |
C1 |
N4 |
114.451 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.558 |
|
C1 |
N4 |
H8 |
116.558 |
|
N3 |
C5 |
H9 |
108.779 |
|
N3 |
C5 |
H11 |
108.934 |
|
N3 |
C5 |
H13 |
112.736 |
|
N4 |
C6 |
H10 |
108.779 |
|
N4 |
C6 |
H12 |
108.934 |
|
N4 |
C6 |
H14 |
112.736 |
|
C5 |
N3 |
H7 |
116.374 |
|
C6 |
N4 |
H8 |
116.374 |
|
H9 |
C5 |
H11 |
109.039 |
|
H9 |
C5 |
H13 |
109.227 |
|
H10 |
C6 |
H12 |
109.039 |
|
H10 |
C6 |
H14 |
109.227 |
|
H11 |
C5 |
H13 |
108.067 |
|
H12 |
C6 |
H14 |
108.067 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.