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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 C2H6N2O (Urea, methyl-)
1A C1
1910171554
InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5) INChIKey=XGEGHDBEHXKFPX-UHFFFAOYSA-N
HF/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.8690 |
0.0644 |
0.0644 |
|
-1.8698 |
0.0021 |
0.0736 |
| H2 |
-2.0397 |
0.7900 |
-0.7231 |
|
-2.0689 |
0.7102 |
-0.7230 |
| H3 |
-2.6780 |
-0.6493 |
0.0201 |
|
-2.6544 |
-0.7390 |
0.0438 |
| H4 |
-1.9157 |
0.5715 |
1.0216 |
|
-1.9288 |
0.5211 |
1.0239 |
| H5 |
-0.6336 |
-1.6312 |
-0.0339 |
|
-0.5782 |
-1.6520 |
-0.0075 |
| N6 |
-0.6274 |
-0.6450 |
-0.1253 |
|
-0.6058 |
-0.6675 |
-0.1128 |
| C7 |
0.6190 |
-0.1152 |
-0.0139 |
|
0.6225 |
-0.0944 |
-0.0156 |
| H8 |
-0.0482 |
1.8008 |
-0.3250 |
|
-0.1107 |
1.7933 |
-0.3501 |
| H9 |
1.6032 |
1.6139 |
-0.0665 |
|
1.5474 |
1.6660 |
-0.0980 |
| N10 |
0.6876 |
1.2490 |
0.0406 |
|
0.6452 |
1.2719 |
0.0193 |
| O11 |
1.5988 |
-0.8023 |
0.0495 |
|
1.6253 |
-0.7471 |
0.0521 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
H5 |
N6 |
C7 |
H8 |
H9 |
N10 |
O11 |
| C1 |
|
1.0843 |
1.0797 |
1.0843 |
2.1002 |
1.4425 |
2.4957 |
2.5460 |
3.8046 |
2.8179 |
3.5745 |
| H2 |
1.0843 |
| 1.7410 |
1.7627 |
2.8834 |
2.1003 |
2.8968 |
2.2686 |
3.7923 |
2.8692 |
4.0461 |
| H3 |
1.0797 |
1.7410 |
| 1.7534 |
2.2686 |
2.0558 |
3.3401 |
3.6108 |
4.8434 |
3.8641 |
4.2796 |
| H4 |
1.0843 |
1.7627 |
1.7534 |
| 2.7586 |
2.1107 |
2.8228 |
2.6099 |
3.8279 |
2.8633 |
3.8966 |
| H5 |
2.1002 |
2.8834 |
2.2686 |
2.7586 |
|
0.9904 |
1.9666 |
3.4937 |
3.9415 |
3.1696 |
2.3828 |
| N6 |
1.4425 |
2.1003 |
2.0558 |
2.1107 |
0.9904 |
|
1.3589 |
2.5213 |
3.1752 |
2.3117 |
2.2386 |
| C7 |
2.4957 |
2.8968 |
3.3401 |
2.8228 |
1.9666 |
1.3589 |
| 2.0526 |
1.9903 |
1.3670 |
1.1984 |
| H8 |
2.5460 |
2.2686 |
3.6108 |
2.6099 |
3.4937 |
2.5213 |
2.0526 |
| 1.6820 |
0.9898 |
3.1030 |
| H9 |
3.8046 |
3.7923 |
4.8434 |
3.8279 |
3.9415 |
3.1752 |
1.9903 |
1.6820 |
|
0.9915 |
2.4190 |
| N10 |
2.8179 |
2.8692 |
3.8641 |
2.8633 |
3.1696 |
2.3117 |
1.3670 |
0.9898 |
0.9915 |
| 2.2445 |
| O11 |
3.5745 |
4.0461 |
4.2796 |
3.8966 |
2.3828 |
2.2386 |
1.1984 |
3.1030 |
2.4190 |
2.2445 |
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Maximum atom distance is 4.8434Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N6 |
C7 |
125.943 |
|
N6 |
C7 |
N10 |
116.002 |
|
N6 |
C7 |
O11 |
122.055 |
|
N10 |
C7 |
O11 |
121.937 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N6 |
H5 |
118.174 |
|
H2 |
C1 |
H3 |
107.134 |
|
H2 |
C1 |
H4 |
108.745 |
|
H2 |
C1 |
N6 |
111.661 |
|
H3 |
C1 |
H4 |
108.248 |
|
H3 |
C1 |
N6 |
108.330 |
|
H4 |
C1 |
N6 |
112.526 |
|
H5 |
N6 |
C7 |
112.730 |
|
C7 |
N10 |
H8 |
120.286 |
|
C7 |
N10 |
H9 |
114.169 |
|
H8 |
N10 |
H9 |
116.194 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.