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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
LSDA/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0911 |
|
0.0909 |
-0.0049 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3140 |
|
1.3122 |
-0.0701 |
0.0000 |
| N3 |
0.0000 |
1.1490 |
-0.6461 |
|
-0.6452 |
0.0344 |
1.1490 |
| N4 |
0.0000 |
-1.1490 |
-0.6461 |
|
-0.6452 |
0.0344 |
-1.1490 |
| C5 |
-0.1048 |
2.4140 |
0.0046 |
|
-0.0010 |
-0.1049 |
2.4140 |
| C6 |
0.1048 |
-2.4140 |
0.0046 |
|
0.0102 |
0.1044 |
-2.4140 |
| H7 |
-0.1768 |
1.0899 |
-1.6436 |
|
-1.6507 |
-0.0889 |
1.0899 |
| H8 |
0.1768 |
-1.0899 |
-1.6436 |
|
-1.6319 |
0.2642 |
-1.0899 |
| H9 |
0.6930 |
3.1052 |
-0.3070 |
|
-0.2696 |
0.7084 |
3.1052 |
| H10 |
-0.6930 |
-3.1052 |
-0.3070 |
|
-0.3435 |
-0.6756 |
-3.1052 |
| H11 |
-0.0023 |
2.2114 |
1.0807 |
|
1.0791 |
-0.0599 |
2.2114 |
| H12 |
0.0023 |
-2.2114 |
1.0807 |
|
1.0793 |
-0.0553 |
-2.2114 |
| H13 |
-1.0801 |
2.8992 |
-0.1640 |
|
-0.2214 |
-1.0699 |
2.8992 |
| H14 |
1.0801 |
-2.8992 |
-0.1640 |
|
-0.1062 |
1.0873 |
-2.8992 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2229 |
1.3652 |
1.3652 |
2.4179 |
2.4179 |
2.0563 |
2.0563 |
3.2064 |
3.2064 |
2.4227 |
2.4227 |
3.1044 |
3.1044 |
| O2 |
1.2229 |
| 2.2721 |
2.2721 |
2.7483 |
2.7483 |
3.1571 |
3.1571 |
3.5708 |
3.5708 |
2.2236 |
2.2236 |
3.4288 |
3.4288 |
| N3 |
1.3652 |
2.2721 |
| 2.2980 |
1.4265 |
3.6235 |
1.0148 |
2.4574 |
2.1029 |
4.3236 |
2.0275 |
3.7781 |
2.1124 |
4.2175 |
| N4 |
1.3652 |
2.2721 |
2.2980 |
| 3.6235 |
1.4265 |
2.4574 |
1.0148 |
4.3236 |
2.1029 |
3.7781 |
2.0275 |
4.2175 |
2.1124 |
| C5 |
2.4179 |
2.7483 |
1.4265 |
3.6235 |
| 4.8326 |
2.1155 |
3.8825 |
1.1006 |
5.5593 |
1.0998 |
4.7502 |
1.1023 |
5.4464 |
| C6 |
2.4179 |
2.7483 |
3.6235 |
1.4265 |
4.8326 |
| 3.8825 |
2.1155 |
5.5593 |
1.1006 |
4.7502 |
1.0998 |
5.4464 |
1.1023 |
| H7 |
2.0563 |
3.1571 |
1.0148 |
2.4574 |
2.1155 |
3.8825 |
| 2.2084 |
2.5699 |
4.4331 |
2.9513 |
4.2840 |
2.5057 |
4.4365 |
| H8 |
2.0563 |
3.1571 |
2.4574 |
1.0148 |
3.8825 |
2.1155 |
2.2084 |
| 4.4331 |
2.5699 |
4.2840 |
2.9513 |
4.4365 |
2.5057 |
| H9 |
3.2064 |
3.5708 |
2.1029 |
4.3236 |
1.1006 |
5.5593 |
2.5699 |
4.4331 |
| 6.3633 |
1.7911 |
5.5380 |
1.7908 |
6.0186 |
| H10 |
3.2064 |
3.5708 |
4.3236 |
2.1029 |
5.5593 |
1.1006 |
4.4331 |
2.5699 |
6.3633 |
| 5.5380 |
1.7911 |
6.0186 |
1.7908 |
| H11 |
2.4227 |
2.2236 |
2.0275 |
3.7781 |
1.0998 |
4.7502 |
2.9513 |
4.2840 |
1.7911 |
5.5380 |
| 4.4227 |
1.7844 |
5.3702 |
| H12 |
2.4227 |
2.2236 |
3.7781 |
2.0275 |
4.7502 |
1.0998 |
4.2840 |
2.9513 |
5.5380 |
1.7911 |
4.4227 |
| 5.3702 |
1.7844 |
| H13 |
3.1044 |
3.4288 |
2.1124 |
4.2175 |
1.1023 |
5.4464 |
2.5057 |
4.4365 |
1.7908 |
6.0186 |
1.7844 |
5.3702 |
| 6.1877 |
| H14 |
3.1044 |
3.4288 |
4.2175 |
2.1124 |
5.4464 |
1.1023 |
4.4365 |
2.5057 |
6.0186 |
1.7908 |
5.3702 |
1.7844 |
6.1877 |
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Maximum atom distance is 6.3633Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
120.004 |
|
C1 |
N4 |
C6 |
120.004 |
|
O2 |
C1 |
N3 |
122.685 |
|
O2 |
C1 |
N4 |
122.685 |
|
N3 |
C1 |
N4 |
114.629 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
118.807 |
|
C1 |
N4 |
H8 |
118.807 |
|
N3 |
C5 |
H9 |
111.998 |
|
N3 |
C5 |
H11 |
106.026 |
|
N3 |
C5 |
H13 |
112.676 |
|
N4 |
C6 |
H10 |
111.998 |
|
N4 |
C6 |
H12 |
106.026 |
|
N4 |
C6 |
H14 |
112.676 |
|
C5 |
N3 |
H7 |
119.159 |
|
C6 |
N4 |
H8 |
119.159 |
|
H9 |
C5 |
H11 |
108.979 |
|
H9 |
C5 |
H13 |
108.763 |
|
H10 |
C6 |
H12 |
108.979 |
|
H10 |
C6 |
H14 |
108.763 |
|
H11 |
C5 |
H13 |
108.253 |
|
H12 |
C6 |
H14 |
108.253 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.