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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
B3PW91/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1020 |
|
0.1020 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3254 |
|
1.3254 |
0.0003 |
0.0000 |
| N3 |
0.0000 |
1.1577 |
-0.6553 |
|
-0.6553 |
-0.0001 |
1.1577 |
| N4 |
0.0000 |
-1.1577 |
-0.6553 |
|
-0.6553 |
-0.0001 |
-1.1577 |
| C5 |
-0.2195 |
2.4284 |
0.0038 |
|
0.0039 |
-0.2195 |
2.4284 |
| C6 |
0.2195 |
-2.4284 |
0.0038 |
|
0.0038 |
0.2195 |
-2.4284 |
| H7 |
-0.3650 |
1.0778 |
-1.5947 |
|
-1.5946 |
-0.3653 |
1.0778 |
| H8 |
0.3650 |
-1.0778 |
-1.5947 |
|
-1.5947 |
0.3647 |
-1.0778 |
| H9 |
0.2044 |
3.2340 |
-0.6036 |
|
-0.6036 |
0.2043 |
3.2340 |
| H10 |
-0.2044 |
-3.2340 |
-0.6036 |
|
-0.6036 |
-0.2046 |
-3.2340 |
| H11 |
0.2892 |
2.4017 |
0.9684 |
|
0.9684 |
0.2894 |
2.4017 |
| H12 |
-0.2892 |
-2.4017 |
0.9684 |
|
0.9685 |
-0.2890 |
-2.4017 |
| H13 |
-1.2828 |
2.6401 |
0.1865 |
|
0.1867 |
-1.2828 |
2.6401 |
| H14 |
1.2828 |
-2.6401 |
0.1865 |
|
0.1862 |
1.2828 |
-2.6401 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2234 |
1.3834 |
1.3834 |
2.4403 |
2.4403 |
2.0429 |
2.0429 |
3.3164 |
3.3164 |
2.5695 |
2.5695 |
2.9365 |
2.9365 |
| O2 |
1.2234 |
| 2.2942 |
2.2942 |
2.7735 |
2.7735 |
3.1340 |
3.1340 |
3.7712 |
3.7712 |
2.4452 |
2.4452 |
3.1485 |
3.1485 |
| N3 |
1.3834 |
2.2942 |
| 2.3153 |
1.4483 |
3.6528 |
1.0109 |
2.4521 |
2.0871 |
4.3968 |
2.0658 |
3.9229 |
2.1335 |
4.0960 |
| N4 |
1.3834 |
2.2942 |
2.3153 |
| 3.6528 |
1.4483 |
2.4521 |
1.0109 |
4.3968 |
2.0871 |
3.9229 |
2.0658 |
4.0960 |
2.1335 |
| C5 |
2.4403 |
2.7735 |
1.4483 |
3.6528 |
| 4.8767 |
2.0977 |
3.8975 |
1.0944 |
5.6950 |
1.0908 |
4.9260 |
1.0995 |
5.2897 |
| C6 |
2.4403 |
2.7735 |
3.6528 |
1.4483 |
4.8767 |
| 3.8975 |
2.0977 |
5.6950 |
1.0944 |
4.9260 |
1.0908 |
5.2897 |
1.0995 |
| H7 |
2.0429 |
3.1340 |
1.0109 |
2.4521 |
2.0977 |
3.8975 |
| 2.2759 |
2.4404 |
4.4272 |
2.9580 |
4.3223 |
2.5408 |
4.4397 |
| H8 |
2.0429 |
3.1340 |
2.4521 |
1.0109 |
3.8975 |
2.0977 |
2.2759 |
| 4.4272 |
2.4404 |
4.3223 |
2.9580 |
4.4397 |
2.5408 |
| H9 |
3.3164 |
3.7712 |
2.0871 |
4.3968 |
1.0944 |
5.6950 |
2.4404 |
4.4272 |
| 6.4810 |
1.7808 |
5.8716 |
1.7857 |
6.0244 |
| H10 |
3.3164 |
3.7712 |
4.3968 |
2.0871 |
5.6950 |
1.0944 |
4.4272 |
2.4404 |
6.4810 |
| 5.8716 |
1.7808 |
6.0244 |
1.7857 |
| H11 |
2.5695 |
2.4452 |
2.0658 |
3.9229 |
1.0908 |
4.9260 |
2.9580 |
4.3223 |
1.7808 |
5.8716 |
| 4.8380 |
1.7719 |
5.1979 |
| H12 |
2.5695 |
2.4452 |
3.9229 |
2.0658 |
4.9260 |
1.0908 |
4.3223 |
2.9580 |
5.8716 |
1.7808 |
4.8380 |
| 5.1979 |
1.7719 |
| H13 |
2.9365 |
3.1485 |
2.1335 |
4.0960 |
1.0995 |
5.2897 |
2.5408 |
4.4397 |
1.7857 |
6.0244 |
1.7719 |
5.1979 |
| 5.8706 |
| H14 |
2.9365 |
3.1485 |
4.0960 |
2.1335 |
5.2897 |
1.0995 |
4.4397 |
2.5408 |
6.0244 |
1.7857 |
5.1979 |
1.7719 |
5.8706 |
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Maximum atom distance is 6.4810Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
119.021 |
|
C1 |
N4 |
C6 |
119.021 |
|
O2 |
C1 |
N3 |
123.192 |
|
O2 |
C1 |
N4 |
123.192 |
|
N3 |
C1 |
N4 |
113.616 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.270 |
|
C1 |
N4 |
H8 |
116.270 |
|
N3 |
C5 |
H9 |
109.547 |
|
N3 |
C5 |
H11 |
108.072 |
|
N3 |
C5 |
H13 |
113.024 |
|
N4 |
C6 |
H10 |
109.547 |
|
N4 |
C6 |
H12 |
108.072 |
|
N4 |
C6 |
H14 |
113.024 |
|
C5 |
N3 |
H7 |
115.943 |
|
C6 |
N4 |
H8 |
115.943 |
|
H9 |
C5 |
H11 |
109.161 |
|
H9 |
C5 |
H13 |
108.973 |
|
H10 |
C6 |
H12 |
109.161 |
|
H10 |
C6 |
H14 |
108.973 |
|
H11 |
C5 |
H13 |
107.990 |
|
H12 |
C6 |
H14 |
107.990 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.