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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
B3LYP/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.5436 |
0.6608 |
0.1641 |
|
-2.5933 |
0.4322 |
0.1468 |
| O2 |
1.2340 |
-1.3371 |
-0.0606 |
|
-1.1102 |
-1.4410 |
-0.0735 |
| C3 |
0.7611 |
-0.2117 |
-0.0171 |
|
-0.7392 |
-0.2783 |
-0.0234 |
| N4 |
-0.5892 |
0.0406 |
-0.0361 |
|
0.5835 |
0.0928 |
-0.0315 |
| H5 |
1.2798 |
1.7283 |
0.5014 |
|
-1.4316 |
1.6064 |
0.4964 |
| N6 |
1.5829 |
0.9119 |
-0.0023 |
|
-1.6575 |
0.7680 |
-0.0118 |
| H7 |
-2.2068 |
-1.0825 |
-0.7696 |
|
2.2996 |
-0.8801 |
-0.7559 |
| H8 |
-2.0988 |
-1.0068 |
0.9984 |
|
2.1725 |
-0.8202 |
1.0115 |
| H9 |
-0.9434 |
-1.9950 |
0.0796 |
|
1.1160 |
-1.9038 |
0.0813 |
| C10 |
-1.5139 |
-1.0726 |
0.0757 |
|
1.6025 |
-0.9344 |
0.0842 |
| H11 |
-1.2965 |
1.7940 |
0.9470 |
|
1.1254 |
1.8987 |
0.9616 |
| H12 |
-2.1319 |
1.3387 |
-0.5386 |
|
2.0087 |
1.5242 |
-0.5189 |
| H13 |
-0.5300 |
2.0502 |
-0.6384 |
|
0.3508 |
2.0912 |
-0.6289 |
| C14 |
-1.1546 |
1.3746 |
-0.0570 |
|
1.0286 |
1.4717 |
-0.0446 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
C3 |
N4 |
H5 |
N6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
| H1 |
| 2.3994 |
1.9928 |
3.1998 |
1.6883 |
1.0068 |
5.1456 |
5.0029 |
4.3840 |
4.4132 |
4.0796 |
4.7763 |
3.4672 |
3.7730 |
| O2 |
2.3994 |
|
1.2215 |
2.2854 |
3.1169 |
2.2767 |
3.5223 |
3.5126 |
2.2790 |
2.7641 |
4.1500 |
4.3264 |
3.8626 |
3.6137 |
| C3 |
1.9928 |
1.2215 |
|
1.3738 |
2.0740 |
1.3921 |
3.1832 |
3.1373 |
2.4688 |
2.4343 |
3.0308 |
3.3234 |
2.6775 |
2.4876 |
| N4 |
3.1998 |
2.2854 |
1.3738 |
| 2.5750 |
2.3406 |
2.1014 |
2.1086 |
2.0695 |
1.4515 |
2.1310 |
2.0778 |
2.0988 |
1.4490 |
| H5 |
1.6883 |
3.1169 |
2.0740 |
2.5750 |
|
1.0061 |
4.6554 |
4.3753 |
4.3571 |
3.9789 |
2.6154 |
3.5879 |
2.1629 |
2.5226 |
| N6 |
1.0068 |
2.2767 |
1.3921 |
2.3406 |
1.0061 |
| 4.3507 |
4.2706 |
3.8522 |
3.6790 |
3.1576 |
3.7775 |
2.4829 |
2.7769 |
| H7 |
5.1456 |
3.5223 |
3.1832 |
2.1014 |
4.6554 |
4.3507 |
| 1.7729 |
1.7748 |
1.0930 |
3.4712 |
2.4333 |
3.5557 |
2.7662 |
| H8 |
5.0029 |
3.5126 |
3.1373 |
2.1086 |
4.3753 |
4.2706 |
1.7729 |
| 1.7764 |
1.0944 |
2.9139 |
2.8044 |
3.8060 |
2.7706 |
| H9 |
4.3840 |
2.2790 |
2.4688 |
2.0695 |
4.3571 |
3.8522 |
1.7748 |
1.7764 |
|
1.0847 |
3.9030 |
3.5928 |
4.1292 |
3.3790 |
| C10 |
4.4132 |
2.7641 |
2.4343 |
1.4515 |
3.9789 |
3.6790 |
1.0930 |
1.0944 |
1.0847 |
| 3.0039 |
2.5638 |
3.3511 |
2.4769 |
| H11 |
4.0796 |
4.1500 |
3.0308 |
2.1310 |
2.6154 |
3.1576 |
3.4712 |
2.9139 |
3.9030 |
3.0039 |
| 1.7641 |
1.7795 |
1.0973 |
| H12 |
4.7763 |
4.3264 |
3.3234 |
2.0778 |
3.5879 |
3.7775 |
2.4333 |
2.8044 |
3.5928 |
2.5638 |
1.7641 |
| 1.7556 |
1.0900 |
| H13 |
3.4672 |
3.8626 |
2.6775 |
2.0988 |
2.1629 |
2.4829 |
3.5557 |
3.8060 |
4.1292 |
3.3511 |
1.7795 |
1.7556 |
|
1.0884 |
| C14 |
3.7730 |
3.6137 |
2.4876 |
1.4490 |
2.5226 |
2.7769 |
2.7662 |
2.7706 |
3.3790 |
2.4769 |
1.0973 |
1.0900 |
1.0884 |
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Maximum atom distance is 5.1456Å
between atoms H1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C3 |
N4 |
123.314 |
|
O2 |
C3 |
N6 |
121.027 |
|
C3 |
N4 |
C10 |
118.967 |
|
C3 |
N4 |
C14 |
123.562 |
|
N4 |
C3 |
N6 |
115.604 |
|
C10 |
N4 |
C14 |
117.291 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N6 |
C3 |
111.332 |
|
H1 |
N6 |
H5 |
114.021 |
|
C3 |
N6 |
H5 |
118.845 |
|
N4 |
C10 |
H7 |
110.565 |
|
N4 |
C10 |
H8 |
111.057 |
|
N4 |
C10 |
H9 |
108.505 |
|
N4 |
C14 |
H11 |
112.899 |
|
N4 |
C14 |
H12 |
109.022 |
|
N4 |
C14 |
H13 |
110.806 |
|
H7 |
C10 |
H8 |
108.290 |
|
H7 |
C10 |
H9 |
109.178 |
|
H8 |
C10 |
H9 |
109.218 |
|
H11 |
C14 |
H12 |
107.512 |
|
H11 |
C14 |
H13 |
109.005 |
|
H12 |
C14 |
H13 |
107.396 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.