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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
B3PW91/6-311G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.1039 |
|
0.1037 |
-0.0074 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.3212 |
|
1.3179 |
-0.0936 |
0.0000 |
N3 |
0.0000 |
1.1562 |
-0.6529 |
|
-0.6513 |
0.0463 |
1.1562 |
N4 |
0.0000 |
-1.1562 |
-0.6529 |
|
-0.6513 |
0.0463 |
-1.1562 |
C5 |
-0.2090 |
2.4296 |
0.0031 |
|
-0.0118 |
-0.2086 |
2.4296 |
C6 |
0.2090 |
-2.4296 |
0.0031 |
|
0.0179 |
0.2082 |
-2.4296 |
H7 |
-0.3577 |
1.0784 |
-1.5924 |
|
-1.6138 |
-0.2439 |
1.0784 |
H8 |
0.3577 |
-1.0784 |
-1.5924 |
|
-1.5630 |
0.4697 |
-1.0784 |
H9 |
0.2297 |
3.2290 |
-0.5984 |
|
-0.5806 |
0.2716 |
3.2290 |
H10 |
-0.2297 |
-3.2290 |
-0.5984 |
|
-0.6132 |
-0.1867 |
-3.2290 |
H11 |
0.2893 |
2.4011 |
0.9704 |
|
0.9884 |
0.2197 |
2.4011 |
H12 |
-0.2893 |
-2.4011 |
0.9704 |
|
0.9474 |
-0.3573 |
-2.4011 |
H13 |
-1.2693 |
2.6528 |
0.1760 |
|
0.0856 |
-1.2786 |
2.6528 |
H14 |
1.2693 |
-2.6528 |
0.1760 |
|
0.2656 |
1.2536 |
-2.6528 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.2173 |
1.3818 |
1.3818 |
2.4407 |
2.4407 |
2.0416 |
2.0416 |
3.3125 |
3.3125 |
2.5690 |
2.5690 |
2.9418 |
2.9418 |
O2 |
1.2173 |
| 2.2878 |
2.2878 |
2.7721 |
2.7721 |
3.1273 |
3.1273 |
3.7636 |
3.7636 |
2.4438 |
2.4438 |
3.1560 |
3.1560 |
N3 |
1.3818 |
2.2878 |
| 2.3123 |
1.4477 |
3.6513 |
1.0083 |
2.4502 |
2.0863 |
4.3915 |
2.0661 |
3.9209 |
2.1304 |
4.0996 |
N4 |
1.3818 |
2.2878 |
2.3123 |
| 3.6513 |
1.4477 |
2.4502 |
1.0083 |
4.3915 |
2.0863 |
3.9209 |
2.0661 |
4.0996 |
2.1304 |
C5 |
2.4407 |
2.7721 |
1.4477 |
3.6513 |
| 4.8772 |
2.0961 |
3.8952 |
1.0924 |
5.6906 |
1.0885 |
4.9273 |
1.0973 |
5.2959 |
C6 |
2.4407 |
2.7721 |
3.6513 |
1.4477 |
4.8772 |
| 3.8952 |
2.0961 |
5.6906 |
1.0924 |
4.9273 |
1.0885 |
5.2959 |
1.0973 |
H7 |
2.0416 |
3.1273 |
1.0083 |
2.4502 |
2.0961 |
3.8952 |
| 2.2723 |
2.4410 |
4.4224 |
2.9557 |
4.3220 |
2.5372 |
4.4381 |
H8 |
2.0416 |
3.1273 |
2.4502 |
1.0083 |
3.8952 |
2.0961 |
2.2723 |
| 4.4224 |
2.4410 |
4.3220 |
2.9557 |
4.4381 |
2.5372 |
H9 |
3.3125 |
3.7636 |
2.0863 |
4.3915 |
1.0924 |
5.6906 |
2.4410 |
4.4224 |
| 6.4744 |
1.7749 |
5.8677 |
1.7830 |
6.0230 |
H10 |
3.3125 |
3.7636 |
4.3915 |
2.0863 |
5.6906 |
1.0924 |
4.4224 |
2.4410 |
6.4744 |
| 5.8677 |
1.7749 |
6.0230 |
1.7830 |
H11 |
2.5690 |
2.4438 |
2.0661 |
3.9209 |
1.0885 |
4.9273 |
2.9557 |
4.3220 |
1.7749 |
5.8677 |
| 4.8370 |
1.7673 |
5.2090 |
H12 |
2.5690 |
2.4438 |
3.9209 |
2.0661 |
4.9273 |
1.0885 |
4.3220 |
2.9557 |
5.8677 |
1.7749 |
4.8370 |
| 5.2090 |
1.7673 |
H13 |
2.9418 |
3.1560 |
2.1304 |
4.0996 |
1.0973 |
5.2959 |
2.5372 |
4.4381 |
1.7830 |
6.0230 |
1.7673 |
5.2090 |
| 5.8817 |
H14 |
2.9418 |
3.1560 |
4.0996 |
2.1304 |
5.2959 |
1.0973 |
4.4381 |
2.5372 |
6.0230 |
1.7830 |
5.2090 |
1.7673 |
5.8817 |
|
Maximum atom distance is 6.4744Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
C5 |
119.197 |
|
C1 |
N4 |
C6 |
119.197 |
O2 |
C1 |
N3 |
123.210 |
|
O2 |
C1 |
N4 |
123.210 |
N3 |
C1 |
N4 |
113.581 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H7 |
116.473 |
|
C1 |
N4 |
H8 |
116.473 |
N3 |
C5 |
H9 |
109.651 |
|
N3 |
C5 |
H11 |
108.277 |
N3 |
C5 |
H13 |
112.945 |
|
N4 |
C6 |
H10 |
109.651 |
N4 |
C6 |
H12 |
108.277 |
|
N4 |
C6 |
H14 |
112.945 |
C5 |
N3 |
H7 |
116.032 |
|
C6 |
N4 |
H8 |
116.032 |
H9 |
C5 |
H11 |
108.946 |
|
H9 |
C5 |
H13 |
109.027 |
H10 |
C6 |
H12 |
108.946 |
|
H10 |
C6 |
H14 |
109.027 |
H11 |
C5 |
H13 |
107.911 |
|
H12 |
C6 |
H14 |
107.911 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.