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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
B2PLYP/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0946 |
|
0.0943 |
-0.0067 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3215 |
|
1.3182 |
-0.0936 |
0.0000 |
| N3 |
0.0000 |
1.1604 |
-0.6658 |
|
-0.6642 |
0.0472 |
1.1604 |
| N4 |
0.0000 |
-1.1604 |
-0.6658 |
|
-0.6642 |
0.0472 |
-1.1604 |
| C5 |
-0.2410 |
2.4238 |
0.0153 |
|
-0.0018 |
-0.2415 |
2.4238 |
| C6 |
0.2410 |
-2.4238 |
0.0153 |
|
0.0324 |
0.2393 |
-2.4238 |
| H7 |
-0.4179 |
1.0753 |
-1.5831 |
|
-1.6087 |
-0.3046 |
1.0753 |
| H8 |
0.4179 |
-1.0753 |
-1.5831 |
|
-1.5495 |
0.5290 |
-1.0753 |
| H9 |
0.0378 |
3.2427 |
-0.6503 |
|
-0.6460 |
0.0838 |
3.2427 |
| H10 |
-0.0378 |
-3.2427 |
-0.6503 |
|
-0.6514 |
0.0084 |
-3.2427 |
| H11 |
0.3827 |
2.4583 |
0.9067 |
|
0.9316 |
0.3175 |
2.4583 |
| H12 |
-0.3827 |
-2.4583 |
0.9067 |
|
0.8773 |
-0.4460 |
-2.4583 |
| H13 |
-1.2851 |
2.5502 |
0.3257 |
|
0.2338 |
-1.3049 |
2.5502 |
| H14 |
1.2851 |
-2.5502 |
0.3257 |
|
0.4159 |
1.2587 |
-2.5502 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2269 |
1.3873 |
1.3873 |
2.4371 |
2.4371 |
2.0360 |
2.0360 |
3.3274 |
3.3274 |
2.6171 |
2.6171 |
2.8650 |
2.8650 |
| O2 |
1.2269 |
| 2.3013 |
2.3013 |
2.7639 |
2.7639 |
3.1253 |
3.1253 |
3.7953 |
3.7953 |
2.5223 |
2.5223 |
3.0243 |
3.0243 |
| N3 |
1.3873 |
2.3013 |
| 2.3208 |
1.4555 |
3.6563 |
1.0115 |
2.4524 |
2.0827 |
4.4033 |
2.0746 |
3.9642 |
2.1368 |
4.0501 |
| N4 |
1.3873 |
2.3013 |
2.3208 |
| 3.6563 |
1.4555 |
2.4524 |
1.0115 |
4.4033 |
2.0827 |
3.9642 |
2.0746 |
4.0501 |
2.1368 |
| C5 |
2.4371 |
2.7639 |
1.4555 |
3.6563 |
| 4.8716 |
2.0988 |
3.9030 |
1.0915 |
5.7091 |
1.0885 |
4.9649 |
1.0965 |
5.2121 |
| C6 |
2.4371 |
2.7639 |
3.6563 |
1.4555 |
4.8716 |
| 3.9030 |
2.0988 |
5.7091 |
1.0915 |
4.9649 |
1.0885 |
5.2121 |
1.0965 |
| H7 |
2.0360 |
3.1253 |
1.0115 |
2.4524 |
2.0988 |
3.9030 |
| 2.3073 |
2.4032 |
4.4339 |
2.9586 |
4.3228 |
2.5634 |
4.4371 |
| H8 |
2.0360 |
3.1253 |
2.4524 |
1.0115 |
3.9030 |
2.0988 |
2.3073 |
| 4.4339 |
2.4032 |
4.3228 |
2.9586 |
4.4371 |
2.5634 |
| H9 |
3.3274 |
3.7953 |
2.0827 |
4.4033 |
1.0915 |
5.7091 |
2.4032 |
4.4339 |
| 6.4858 |
1.7773 |
5.9248 |
1.7838 |
6.0055 |
| H10 |
3.3274 |
3.7953 |
4.4033 |
2.0827 |
5.7091 |
1.0915 |
4.4339 |
2.4032 |
6.4858 |
| 5.9248 |
1.7773 |
6.0055 |
1.7838 |
| H11 |
2.6171 |
2.5223 |
2.0746 |
3.9642 |
1.0885 |
4.9649 |
2.9586 |
4.3228 |
1.7773 |
5.9248 |
| 4.9759 |
1.7685 |
5.1222 |
| H12 |
2.6171 |
2.5223 |
3.9642 |
2.0746 |
4.9649 |
1.0885 |
4.3228 |
2.9586 |
5.9248 |
1.7773 |
4.9759 |
| 5.1222 |
1.7685 |
| H13 |
2.8650 |
3.0243 |
2.1368 |
4.0501 |
1.0965 |
5.2121 |
2.5634 |
4.4371 |
1.7838 |
6.0055 |
1.7685 |
5.1222 |
| 5.7114 |
| H14 |
2.8650 |
3.0243 |
4.0501 |
2.1368 |
5.2121 |
1.0965 |
4.4371 |
2.5634 |
6.0055 |
1.7838 |
5.1222 |
1.7685 |
5.7114 |
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Maximum atom distance is 6.4858Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
118.004 |
|
C1 |
N4 |
C6 |
118.004 |
|
O2 |
C1 |
N3 |
123.238 |
|
O2 |
C1 |
N4 |
123.238 |
|
N3 |
C1 |
N4 |
113.525 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
115.256 |
|
C1 |
N4 |
H8 |
115.256 |
|
N3 |
C5 |
H9 |
108.875 |
|
N3 |
C5 |
H11 |
108.414 |
|
N3 |
C5 |
H13 |
112.965 |
|
N4 |
C6 |
H10 |
108.875 |
|
N4 |
C6 |
H12 |
108.414 |
|
N4 |
C6 |
H14 |
112.965 |
|
C5 |
N3 |
H7 |
115.405 |
|
C6 |
N4 |
H8 |
115.405 |
|
H9 |
C5 |
H11 |
109.225 |
|
H9 |
C5 |
H13 |
109.230 |
|
H10 |
C6 |
H12 |
109.225 |
|
H10 |
C6 |
H14 |
109.230 |
|
H11 |
C5 |
H13 |
108.072 |
|
H12 |
C6 |
H14 |
108.072 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.