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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
LSDA/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.5375 |
0.6847 |
0.1455 |
|
-2.4499 |
0.9514 |
0.1478 |
| O2 |
1.2275 |
-1.3407 |
-0.0478 |
|
-1.3635 |
-1.2023 |
-0.0449 |
| C3 |
0.7524 |
-0.2053 |
-0.0154 |
|
-0.7700 |
-0.1240 |
-0.0143 |
| N4 |
-0.5927 |
0.0400 |
-0.0378 |
|
0.5935 |
-0.0234 |
-0.0386 |
| H5 |
1.2287 |
1.7759 |
0.4335 |
|
-1.0318 |
1.8972 |
0.4331 |
| N6 |
1.5560 |
0.9151 |
-0.0047 |
|
-1.4496 |
1.0757 |
-0.0038 |
| H7 |
-2.2007 |
-1.0832 |
-0.7868 |
|
2.0717 |
-1.3124 |
-0.7882 |
| H8 |
-2.0758 |
-1.0339 |
1.0093 |
|
1.9551 |
-1.2482 |
1.0080 |
| H9 |
-0.8777 |
-1.9898 |
0.0489 |
|
0.6606 |
-2.0720 |
0.0501 |
| C10 |
-1.4900 |
-1.0700 |
0.0656 |
|
1.3676 |
-1.2227 |
0.0650 |
| H11 |
-1.2381 |
1.8046 |
0.9724 |
|
1.4247 |
1.6633 |
0.9689 |
| H12 |
-2.1518 |
1.3306 |
-0.4917 |
|
2.2807 |
1.0932 |
-0.4958 |
| H13 |
-0.5244 |
2.0341 |
-0.6757 |
|
0.7373 |
1.9659 |
-0.6786 |
| C14 |
-1.1391 |
1.3616 |
-0.0462 |
|
1.2777 |
1.2324 |
-0.0490 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
C3 |
N4 |
H5 |
N6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
| H1 |
| 2.4198 |
2.0012 |
3.2011 |
1.7282 |
1.0193 |
5.1425 |
4.9982 |
4.3388 |
4.3939 |
4.0241 |
4.7763 |
3.4454 |
3.7433 |
| O2 |
2.4198 |
|
1.2312 |
2.2847 |
3.1536 |
2.2800 |
3.5164 |
3.4819 |
2.2051 |
2.7333 |
4.1247 |
4.3304 |
3.8539 |
3.5921 |
| C3 |
2.0012 |
1.2312 |
|
1.3675 |
2.0866 |
1.3789 |
3.1759 |
3.1201 |
2.4178 |
2.4047 |
2.9963 |
3.3197 |
2.6610 |
2.4564 |
| N4 |
3.2011 |
2.2847 |
1.3675 |
| 2.5599 |
2.3203 |
2.0996 |
2.1094 |
2.0516 |
1.4311 |
2.1333 |
2.0742 |
2.0947 |
1.4301 |
| H5 |
1.7282 |
3.1536 |
2.0866 |
2.5599 |
|
1.0199 |
4.6287 |
4.3756 |
4.3319 |
3.9530 |
2.5252 |
3.5330 |
2.0906 |
2.4512 |
| N6 |
1.0193 |
2.2800 |
1.3789 |
2.3203 |
1.0199 |
| 4.3264 |
4.2446 |
3.7900 |
3.6365 |
3.0908 |
3.7627 |
2.4557 |
2.7321 |
| H7 |
5.1425 |
3.5164 |
3.1759 |
2.0996 |
4.6287 |
4.3264 |
| 1.8011 |
1.8085 |
1.1099 |
3.5158 |
2.4323 |
3.5412 |
2.7664 |
| H8 |
4.9982 |
3.4819 |
3.1201 |
2.1094 |
4.3756 |
4.2446 |
1.8011 |
| 1.8088 |
1.1113 |
2.9597 |
2.8017 |
3.8286 |
2.7802 |
| H9 |
4.3388 |
2.2051 |
2.4178 |
2.0516 |
4.3319 |
3.7900 |
1.8085 |
1.8088 |
|
1.1051 |
3.9218 |
3.5973 |
4.1039 |
3.3629 |
| C10 |
4.3939 |
2.7333 |
2.4047 |
1.4311 |
3.9530 |
3.6365 |
1.1099 |
1.1113 |
1.1051 |
| 3.0248 |
2.5517 |
3.3343 |
2.4593 |
| H11 |
4.0241 |
4.1247 |
2.9963 |
2.1333 |
2.5252 |
3.0908 |
3.5158 |
2.9597 |
3.9218 |
3.0248 |
| 1.7897 |
1.8106 |
1.1151 |
| H12 |
4.7763 |
4.3304 |
3.3197 |
2.0742 |
3.5330 |
3.7627 |
2.4323 |
2.8017 |
3.5973 |
2.5517 |
1.7897 |
| 1.7825 |
1.1068 |
| H13 |
3.4454 |
3.8539 |
2.6610 |
2.0947 |
2.0906 |
2.4557 |
3.5412 |
3.8286 |
4.1039 |
3.3343 |
1.8106 |
1.7825 |
|
1.1074 |
| C14 |
3.7433 |
3.5921 |
2.4564 |
1.4301 |
2.4512 |
2.7321 |
2.7664 |
2.7802 |
3.3629 |
2.4593 |
1.1151 |
1.1068 |
1.1074 |
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Maximum atom distance is 5.1425Å
between atoms H1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C3 |
N4 |
123.000 |
|
O2 |
C3 |
N6 |
121.642 |
|
C3 |
N4 |
C10 |
118.448 |
|
C3 |
N4 |
C14 |
122.803 |
|
N4 |
C3 |
N6 |
115.315 |
|
C10 |
N4 |
C14 |
118.532 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N6 |
C3 |
112.252 |
|
H1 |
N6 |
H5 |
115.881 |
|
C3 |
N6 |
H5 |
120.142 |
|
N4 |
C10 |
H7 |
110.807 |
|
N4 |
C10 |
H8 |
111.508 |
|
N4 |
C10 |
H9 |
107.281 |
|
N4 |
C14 |
H11 |
113.312 |
|
N4 |
C14 |
H12 |
109.028 |
|
N4 |
C14 |
H13 |
110.634 |
|
H7 |
C10 |
H8 |
108.364 |
|
H7 |
C10 |
H9 |
109.470 |
|
H8 |
C10 |
H9 |
109.388 |
|
H11 |
C14 |
H12 |
107.312 |
|
H11 |
C14 |
H13 |
109.104 |
|
H12 |
C14 |
H13 |
107.220 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.