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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
mPW1PW91/6-31+G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.0926 |
|
0.0000 |
0.0926 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.3168 |
|
0.0000 |
1.3168 |
0.0000 |
N3 |
0.0000 |
1.1577 |
-0.6537 |
|
1.1550 |
-0.6537 |
0.0790 |
N4 |
0.0000 |
-1.1577 |
-0.6537 |
|
-1.1550 |
-0.6537 |
-0.0790 |
C5 |
-0.1907 |
2.4289 |
0.0111 |
|
2.4363 |
0.0111 |
-0.0245 |
C6 |
0.1907 |
-2.4289 |
0.0111 |
|
-2.4363 |
0.0111 |
0.0245 |
H7 |
-0.3340 |
1.0904 |
-1.6021 |
|
1.1107 |
-1.6021 |
-0.2588 |
H8 |
0.3340 |
-1.0904 |
-1.6021 |
|
-1.1107 |
-1.6021 |
0.2588 |
H9 |
0.1605 |
3.2304 |
-0.6411 |
|
3.2119 |
-0.6411 |
0.3806 |
H10 |
-0.1605 |
-3.2304 |
-0.6411 |
|
-3.2119 |
-0.6411 |
-0.3806 |
H11 |
0.3979 |
2.4343 |
0.9277 |
|
2.4015 |
0.9277 |
0.5631 |
H12 |
-0.3979 |
-2.4343 |
0.9277 |
|
-2.4015 |
0.9277 |
-0.5631 |
H13 |
-1.2373 |
2.6149 |
0.2798 |
|
2.6932 |
0.2798 |
-1.0560 |
H14 |
1.2373 |
-2.6149 |
0.2798 |
|
-2.6932 |
0.2798 |
1.0560 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.2242 |
1.3774 |
1.3774 |
2.4378 |
2.4378 |
2.0426 |
2.0426 |
3.3166 |
3.3166 |
2.6041 |
2.6041 |
2.8989 |
2.8989 |
O2 |
1.2242 |
| 2.2855 |
2.2855 |
2.7642 |
2.7642 |
3.1338 |
3.1338 |
3.7808 |
3.7808 |
2.4971 |
2.4971 |
3.0731 |
3.0731 |
N3 |
1.3774 |
2.2855 |
| 2.3154 |
1.4473 |
3.6527 |
1.0077 |
2.4627 |
2.0790 |
4.3910 |
2.0709 |
3.9448 |
2.1274 |
4.0786 |
N4 |
1.3774 |
2.2855 |
2.3154 |
| 3.6527 |
1.4473 |
2.4627 |
1.0077 |
4.3910 |
2.0790 |
3.9448 |
2.0709 |
4.0786 |
2.1274 |
C5 |
2.4378 |
2.7642 |
1.4473 |
3.6527 |
| 4.8728 |
2.1011 |
3.9069 |
1.0914 |
5.6969 |
1.0892 |
4.9532 |
1.0964 |
5.2490 |
C6 |
2.4378 |
2.7642 |
3.6527 |
1.4473 |
4.8728 |
| 3.9069 |
2.1011 |
5.6969 |
1.0914 |
4.9532 |
1.0892 |
5.2490 |
1.0964 |
H7 |
2.0426 |
3.1338 |
1.0077 |
2.4627 |
2.1011 |
3.9069 |
| 2.2808 |
2.3974 |
4.4298 |
2.9566 |
4.3390 |
2.5849 |
4.4429 |
H8 |
2.0426 |
3.1338 |
2.4627 |
1.0077 |
3.9069 |
2.1011 |
2.2808 |
| 4.4298 |
2.3974 |
4.3390 |
2.9566 |
4.4429 |
2.5849 |
H9 |
3.3166 |
3.7808 |
2.0790 |
4.3910 |
1.0914 |
5.6969 |
2.3974 |
4.4298 |
| 6.4688 |
1.7752 |
5.9044 |
1.7835 |
6.0146 |
H10 |
3.3166 |
3.7808 |
4.3910 |
2.0790 |
5.6969 |
1.0914 |
4.4298 |
2.3974 |
6.4688 |
| 5.9044 |
1.7752 |
6.0146 |
1.7835 |
H11 |
2.6041 |
2.4971 |
2.0709 |
3.9448 |
1.0892 |
4.9532 |
2.9566 |
4.3390 |
1.7752 |
5.9044 |
| 4.9332 |
1.7681 |
5.1593 |
H12 |
2.6041 |
2.4971 |
3.9448 |
2.0709 |
4.9532 |
1.0892 |
4.3390 |
2.9566 |
5.9044 |
1.7752 |
4.9332 |
| 5.1593 |
1.7681 |
H13 |
2.8989 |
3.0731 |
2.1274 |
4.0786 |
1.0964 |
5.2490 |
2.5849 |
4.4429 |
1.7835 |
6.0146 |
1.7681 |
5.1593 |
| 5.7857 |
H14 |
2.8989 |
3.0731 |
4.0786 |
2.1274 |
5.2490 |
1.0964 |
4.4429 |
2.5849 |
6.0146 |
1.7835 |
5.1593 |
1.7681 |
5.7857 |
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Maximum atom distance is 6.4688Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
C5 |
119.298 |
|
C1 |
N4 |
C6 |
119.298 |
O2 |
C1 |
N3 |
122.808 |
|
O2 |
C1 |
N4 |
122.808 |
N3 |
C1 |
N4 |
114.383 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H7 |
116.988 |
|
C1 |
N4 |
H8 |
116.988 |
N3 |
C5 |
H9 |
109.152 |
|
N3 |
C5 |
H11 |
108.642 |
N3 |
C5 |
H13 |
112.787 |
|
N4 |
C6 |
H10 |
109.152 |
N4 |
C6 |
H12 |
108.642 |
|
N4 |
C6 |
H14 |
112.787 |
C5 |
N3 |
H7 |
116.573 |
|
C6 |
N4 |
H8 |
116.573 |
H9 |
C5 |
H11 |
108.990 |
|
H9 |
C5 |
H13 |
109.212 |
H10 |
C6 |
H12 |
108.990 |
|
H10 |
C6 |
H14 |
109.212 |
H11 |
C5 |
H13 |
107.988 |
|
H12 |
C6 |
H14 |
107.988 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.