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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
B1B95/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
2.5224 |
0.6655 |
0.1709 |
|
-2.5735 |
0.4336 |
0.1533 |
O2 |
1.2225 |
-1.3367 |
-0.0526 |
|
-1.0958 |
-1.4418 |
-0.0656 |
C3 |
0.7539 |
-0.2152 |
-0.0169 |
|
-0.7311 |
-0.2825 |
-0.0233 |
N4 |
-0.5872 |
0.0405 |
-0.0362 |
|
0.5813 |
0.0936 |
-0.0316 |
H5 |
1.2442 |
1.7255 |
0.4713 |
|
-1.3990 |
1.6040 |
0.4664 |
N6 |
1.5643 |
0.9045 |
-0.0080 |
|
-1.6397 |
0.7590 |
-0.0176 |
H7 |
-2.2093 |
-1.0574 |
-0.7649 |
|
2.3017 |
-0.8501 |
-0.7507 |
H8 |
-2.0765 |
-1.0167 |
0.9995 |
|
2.1526 |
-0.8277 |
1.0127 |
H9 |
-0.9337 |
-1.9820 |
0.0476 |
|
1.1092 |
-1.8894 |
0.0494 |
C10 |
-1.5067 |
-1.0628 |
0.0691 |
|
1.5963 |
-0.9221 |
0.0778 |
H11 |
-1.1852 |
1.8231 |
0.9456 |
|
1.0080 |
1.9198 |
0.9597 |
H12 |
-2.1403 |
1.3359 |
-0.4497 |
|
2.0137 |
1.5259 |
-0.4295 |
H13 |
-0.5457 |
2.0203 |
-0.6999 |
|
0.3655 |
2.0638 |
-0.6901 |
C14 |
-1.1297 |
1.3721 |
-0.0506 |
|
1.0010 |
1.4690 |
-0.0382 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
C3 |
N4 |
H5 |
N6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H1 |
| 2.3976 |
1.9846 |
3.1785 |
1.6874 |
1.0036 |
5.1218 |
4.9665 |
4.3554 |
4.3853 |
3.9606 |
4.7514 |
3.4651 |
3.7264 |
O2 |
2.3976 |
|
1.2160 |
2.2741 |
3.1067 |
2.2675 |
3.5160 |
3.4774 |
2.2529 |
2.7456 |
4.0961 |
4.3138 |
3.8490 |
3.5875 |
C3 |
1.9846 |
1.2160 |
|
1.3653 |
2.0603 |
1.3822 |
3.1700 |
3.1123 |
2.4442 |
2.4158 |
2.9734 |
3.3120 |
2.6744 |
2.4634 |
N4 |
3.1785 |
2.2741 |
1.3653 |
| 2.5399 |
2.3186 |
2.0899 |
2.0996 |
2.0537 |
1.4401 |
2.1212 |
2.0643 |
2.0885 |
1.4380 |
H5 |
1.6874 |
3.1067 |
2.0603 |
2.5399 |
|
1.0031 |
4.6043 |
4.3388 |
4.3207 |
3.9375 |
2.4772 |
3.5292 |
2.1593 |
2.4562 |
N6 |
1.0036 |
2.2675 |
1.3822 |
2.3186 |
1.0031 |
| 4.3199 |
4.2380 |
3.8177 |
3.6479 |
3.0517 |
3.7557 |
2.4851 |
2.7346 |
H7 |
5.1218 |
3.5160 |
3.1700 |
2.0899 |
4.6043 |
4.3199 |
| 1.7699 |
1.7726 |
1.0905 |
3.5031 |
2.4149 |
3.4991 |
2.7528 |
H8 |
4.9665 |
3.4774 |
3.1123 |
2.0996 |
4.3388 |
4.2380 |
1.7699 |
| 1.7731 |
1.0919 |
2.9769 |
2.7638 |
3.8019 |
2.7758 |
H9 |
4.3554 |
2.2529 |
2.4442 |
2.0537 |
4.3207 |
3.8177 |
1.7726 |
1.7731 |
|
1.0834 |
3.9178 |
3.5654 |
4.0900 |
3.3613 |
C10 |
4.3853 |
2.7456 |
2.4158 |
1.4401 |
3.9375 |
3.6479 |
1.0905 |
1.0919 |
1.0834 |
| 3.0332 |
2.5346 |
3.3197 |
2.4668 |
H11 |
3.9606 |
4.0961 |
2.9734 |
2.1212 |
2.4772 |
3.0517 |
3.5031 |
2.9769 |
3.9178 |
3.0332 |
| 1.7597 |
1.7764 |
1.0950 |
H12 |
4.7514 |
4.3138 |
3.3120 |
2.0643 |
3.5292 |
3.7557 |
2.4149 |
2.7638 |
3.5654 |
2.5346 |
1.7597 |
| 1.7532 |
1.0872 |
H13 |
3.4651 |
3.8490 |
2.6744 |
2.0885 |
2.1593 |
2.4851 |
3.4991 |
3.8019 |
4.0900 |
3.3197 |
1.7764 |
1.7532 |
|
1.0875 |
C14 |
3.7264 |
3.5875 |
2.4634 |
1.4380 |
2.4562 |
2.7346 |
2.7528 |
2.7758 |
3.3613 |
2.4668 |
1.0950 |
1.0872 |
1.0875 |
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Maximum atom distance is 5.1218Å
between atoms H1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C3 |
N4 |
123.419 |
|
O2 |
C3 |
N6 |
121.424 |
C3 |
N4 |
C10 |
118.864 |
|
C3 |
N4 |
C14 |
122.963 |
N4 |
C3 |
N6 |
115.108 |
|
C10 |
N4 |
C14 |
117.985 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
N6 |
C3 |
111.596 |
|
H1 |
N6 |
H5 |
114.474 |
C3 |
N6 |
H5 |
118.622 |
|
N4 |
C10 |
H7 |
110.588 |
N4 |
C10 |
H8 |
111.294 |
|
N4 |
C10 |
H9 |
108.111 |
N4 |
C14 |
H11 |
113.045 |
|
N4 |
C14 |
H12 |
108.879 |
N4 |
C14 |
H13 |
110.812 |
|
H7 |
C10 |
H8 |
108.378 |
H7 |
C10 |
H9 |
109.253 |
|
H8 |
C10 |
H9 |
109.189 |
H11 |
C14 |
H12 |
107.493 |
|
H11 |
C14 |
H13 |
108.958 |
H12 |
C14 |
H13 |
107.449 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.