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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 NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-)
1A C2
1910171554
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) INChIKey=MGJKQDOBUOMPEZ-UHFFFAOYSA-N
TPSSh/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1028 |
|
0.1011 |
-0.0189 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3261 |
|
1.3036 |
-0.2434 |
0.0000 |
| N3 |
0.0000 |
1.1597 |
-0.6560 |
|
-0.6448 |
0.1204 |
1.1597 |
| N4 |
0.0000 |
-1.1597 |
-0.6560 |
|
-0.6448 |
0.1204 |
-1.1597 |
| C5 |
-0.2342 |
2.4371 |
0.0047 |
|
-0.0383 |
-0.2311 |
2.4371 |
| C6 |
0.2342 |
-2.4371 |
0.0047 |
|
0.0476 |
0.2294 |
-2.4371 |
| H7 |
-0.3476 |
1.0755 |
-1.6012 |
|
-1.6378 |
-0.0479 |
1.0755 |
| H8 |
0.3476 |
-1.0755 |
-1.6012 |
|
-1.5102 |
0.6356 |
-1.0755 |
| H9 |
0.2757 |
3.2326 |
-0.5436 |
|
-0.4838 |
0.3707 |
3.2326 |
| H10 |
-0.2757 |
-3.2326 |
-0.5436 |
|
-0.5850 |
-0.1712 |
-3.2326 |
| H11 |
0.1781 |
2.3653 |
1.0099 |
|
1.0254 |
-0.0102 |
2.3653 |
| H12 |
-0.1781 |
-2.3653 |
1.0099 |
|
0.9601 |
-0.3604 |
-2.3653 |
| H13 |
-1.3011 |
2.6803 |
0.0855 |
|
-0.1547 |
-1.2947 |
2.6803 |
| H14 |
1.3011 |
-2.6803 |
0.0855 |
|
0.3228 |
1.2633 |
-2.6803 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2233 |
1.3859 |
1.3859 |
2.4503 |
2.4503 |
2.0448 |
2.0448 |
3.3082 |
3.3082 |
2.5395 |
2.5395 |
2.9795 |
2.9795 |
| O2 |
1.2233 |
| 2.2965 |
2.2965 |
2.7821 |
2.7821 |
3.1379 |
3.1379 |
3.7446 |
3.7446 |
2.3929 |
2.3929 |
3.2274 |
3.2274 |
| N3 |
1.3859 |
2.2965 |
| 2.3195 |
1.4570 |
3.6645 |
1.0106 |
2.4516 |
2.0942 |
4.4025 |
2.0640 |
3.9029 |
2.1342 |
4.1217 |
| N4 |
1.3859 |
2.2965 |
2.3195 |
| 3.6645 |
1.4570 |
2.4516 |
1.0106 |
4.4025 |
2.0942 |
3.9029 |
2.0640 |
4.1217 |
2.1342 |
| C5 |
2.4503 |
2.7821 |
1.4570 |
3.6645 |
| 4.8966 |
2.1085 |
3.9058 |
1.0925 |
5.6963 |
1.0888 |
4.9067 |
1.0972 |
5.3434 |
| C6 |
2.4503 |
2.7821 |
3.6645 |
1.4570 |
4.8966 |
| 3.9058 |
2.1085 |
5.6963 |
1.0925 |
4.9067 |
1.0888 |
5.3434 |
1.0972 |
| H7 |
2.0448 |
3.1379 |
1.0106 |
2.4516 |
2.1085 |
3.9058 |
| 2.2605 |
2.4820 |
4.4366 |
2.9593 |
4.3226 |
2.5158 |
4.4350 |
| H8 |
2.0448 |
3.1379 |
2.4516 |
1.0106 |
3.9058 |
2.1085 |
2.2605 |
| 4.4366 |
2.4820 |
4.3226 |
2.9593 |
4.4350 |
2.5158 |
| H9 |
3.3082 |
3.7446 |
2.0942 |
4.4025 |
1.0925 |
5.6963 |
2.4820 |
4.4366 |
| 6.4888 |
1.7819 |
5.8272 |
1.7852 |
6.0341 |
| H10 |
3.3082 |
3.7446 |
4.4025 |
2.0942 |
5.6963 |
1.0925 |
4.4366 |
2.4820 |
6.4888 |
| 5.8272 |
1.7819 |
6.0341 |
1.7852 |
| H11 |
2.5395 |
2.3929 |
2.0640 |
3.9029 |
1.0888 |
4.9067 |
2.9593 |
4.3226 |
1.7819 |
5.8272 |
| 4.7439 |
1.7726 |
5.2510 |
| H12 |
2.5395 |
2.3929 |
3.9029 |
2.0640 |
4.9067 |
1.0888 |
4.3226 |
2.9593 |
5.8272 |
1.7819 |
4.7439 |
| 5.2510 |
1.7726 |
| H13 |
2.9795 |
3.2274 |
2.1342 |
4.1217 |
1.0972 |
5.3434 |
2.5158 |
4.4350 |
1.7852 |
6.0341 |
1.7726 |
5.2510 |
| 5.9588 |
| H14 |
2.9795 |
3.2274 |
4.1217 |
2.1342 |
5.3434 |
1.0972 |
4.4350 |
2.5158 |
6.0341 |
1.7852 |
5.2510 |
1.7726 |
5.9588 |
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Maximum atom distance is 6.4888Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
119.034 |
|
C1 |
N4 |
C6 |
119.034 |
|
O2 |
C1 |
N3 |
123.196 |
|
O2 |
C1 |
N4 |
123.196 |
|
N3 |
C1 |
N4 |
113.609 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.249 |
|
C1 |
N4 |
H8 |
116.249 |
|
N3 |
C5 |
H9 |
109.620 |
|
N3 |
C5 |
H11 |
107.453 |
|
N3 |
C5 |
H13 |
112.582 |
|
N4 |
C6 |
H10 |
109.620 |
|
N4 |
C6 |
H12 |
107.453 |
|
N4 |
C6 |
H14 |
112.582 |
|
C5 |
N3 |
H7 |
116.226 |
|
C6 |
N4 |
H8 |
116.226 |
|
H9 |
C5 |
H11 |
109.551 |
|
H9 |
C5 |
H13 |
109.226 |
|
H10 |
C6 |
H12 |
109.551 |
|
H10 |
C6 |
H14 |
109.226 |
|
H11 |
C5 |
H13 |
108.356 |
|
H12 |
C6 |
H14 |
108.356 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.