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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 N(CH3)2CONH2 (Urea, N,N-dimethyl-)
1A C1
1910171554
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) INChIKey=YBBLOADPFWKNGS-UHFFFAOYSA-N
mPW1PW91/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.5600 |
0.7287 |
0.0129 |
|
2.4821 |
0.9609 |
0.0318 |
| O2 |
-1.2401 |
-1.3571 |
-0.0238 |
|
1.3597 |
-1.2373 |
-0.0183 |
| C3 |
-0.7587 |
-0.2011 |
-0.0056 |
|
0.7740 |
-0.1305 |
-0.0009 |
| N4 |
0.5972 |
0.0440 |
-0.0130 |
|
-0.5986 |
-0.0110 |
-0.0169 |
| H5 |
-1.2488 |
1.8501 |
0.0971 |
|
1.0727 |
1.9567 |
0.1095 |
| N6 |
-1.5726 |
0.9053 |
0.0203 |
|
1.4826 |
1.0460 |
0.0329 |
| H7 |
2.1116 |
-1.0805 |
0.9410 |
|
-2.0094 |
-1.2726 |
0.9245 |
| H8 |
2.1775 |
-1.0816 |
-0.8397 |
|
-2.0633 |
-1.2749 |
-0.8567 |
| H9 |
0.9059 |
-1.9968 |
0.0053 |
|
-0.7185 |
-2.0716 |
-0.0050 |
| C10 |
1.5076 |
-1.0894 |
0.0267 |
|
-1.4012 |
-1.2234 |
0.0142 |
| H11 |
0.7365 |
1.9892 |
-0.8349 |
|
-0.9108 |
1.9154 |
-0.8356 |
| H12 |
2.2282 |
1.3190 |
-0.1822 |
|
-2.3388 |
1.1091 |
-0.1944 |
| H13 |
0.9915 |
1.9127 |
0.9306 |
|
-1.1692 |
1.8108 |
0.9280 |
| C14 |
1.1522 |
1.3856 |
-0.0197 |
|
-1.2745 |
1.2739 |
-0.0245 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
C3 |
N4 |
H5 |
N6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
| H1 |
| 2.4687 |
2.0273 |
3.2307 |
1.7274 |
1.0031 |
5.0950 |
5.1429 |
4.4093 |
4.4555 |
3.6297 |
4.8284 |
3.8545 |
3.7700 |
| O2 |
2.4687 |
|
1.2524 |
2.3106 |
3.2095 |
2.2872 |
3.4987 |
3.5245 |
2.2395 |
2.7612 |
3.9702 |
4.3836 |
4.0721 |
3.6395 |
| C3 |
2.0273 |
1.2524 |
|
1.3779 |
2.1114 |
1.3738 |
3.1477 |
3.1768 |
2.4486 |
2.4344 |
2.7786 |
3.3561 |
2.8996 |
2.4838 |
| N4 |
3.2307 |
2.3106 |
1.3779 |
| 2.5849 |
2.3348 |
2.1138 |
2.1090 |
2.0641 |
1.4543 |
2.1163 |
2.0771 |
2.1302 |
1.4519 |
| H5 |
1.7274 |
3.2095 |
2.1114 |
2.5849 |
|
1.0017 |
4.5379 |
4.6056 |
4.4102 |
4.0303 |
2.1976 |
3.5283 |
2.3911 |
2.4482 |
| N6 |
1.0031 |
2.2872 |
1.3738 |
2.3348 |
1.0017 |
| 4.2854 |
4.3303 |
3.8165 |
3.6697 |
2.6904 |
3.8286 |
2.9014 |
2.7671 |
| H7 |
5.0950 |
3.4987 |
3.1477 |
2.1138 |
4.5379 |
4.2854 |
| 1.7820 |
1.7801 |
1.0959 |
3.8037 |
2.6519 |
3.1958 |
2.8152 |
| H8 |
5.1429 |
3.5245 |
3.1768 |
2.1090 |
4.6056 |
4.3303 |
1.7820 |
| 1.7801 |
1.0952 |
3.3922 |
2.4896 |
3.6751 |
2.7949 |
| H9 |
4.4093 |
2.2395 |
2.4486 |
2.0641 |
4.4102 |
3.8165 |
1.7801 |
1.7801 |
|
1.0890 |
4.0771 |
3.5747 |
4.0184 |
3.3915 |
| C10 |
4.4555 |
2.7612 |
2.4344 |
1.4543 |
4.0303 |
3.6697 |
1.0959 |
1.0952 |
1.0890 |
| 3.2886 |
2.5226 |
3.1774 |
2.5009 |
| H11 |
3.6297 |
3.9702 |
2.7786 |
2.1163 |
2.1976 |
2.6904 |
3.8037 |
3.3922 |
4.0771 |
3.2886 |
| 1.7608 |
1.7855 |
1.0962 |
| H12 |
4.8284 |
4.3836 |
3.3561 |
2.0771 |
3.5283 |
3.8286 |
2.6519 |
2.4896 |
3.5747 |
2.5226 |
1.7608 |
| 1.7664 |
1.0902 |
| H13 |
3.8545 |
4.0721 |
2.8996 |
2.1302 |
2.3911 |
2.9014 |
3.1958 |
3.6751 |
4.0184 |
3.1774 |
1.7855 |
1.7664 |
|
1.0985 |
| C14 |
3.7700 |
3.6395 |
2.4838 |
1.4519 |
2.4482 |
2.7671 |
2.8152 |
2.7949 |
3.3915 |
2.5009 |
1.0962 |
1.0902 |
1.0985 |
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Maximum atom distance is 5.1429Å
between atoms H1 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C3 |
N4 |
122.848 |
|
O2 |
C3 |
N6 |
121.058 |
|
C3 |
N4 |
C10 |
118.505 |
|
C3 |
N4 |
C14 |
122.721 |
|
N4 |
C3 |
N6 |
116.094 |
|
C10 |
N4 |
C14 |
118.750 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N6 |
C3 |
116.185 |
|
H1 |
N6 |
H5 |
119.005 |
|
C3 |
N6 |
H5 |
124.714 |
|
N4 |
C10 |
H7 |
111.187 |
|
N4 |
C10 |
H8 |
110.844 |
|
N4 |
C10 |
H9 |
107.636 |
|
N4 |
C14 |
H11 |
111.547 |
|
N4 |
C14 |
H12 |
108.751 |
|
N4 |
C14 |
H13 |
112.546 |
|
H7 |
C10 |
H8 |
108.836 |
|
H7 |
C10 |
H9 |
109.129 |
|
H8 |
C10 |
H9 |
109.170 |
|
H11 |
C14 |
H12 |
107.277 |
|
H11 |
C14 |
H13 |
108.892 |
|
H12 |
C14 |
H13 |
107.617 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.