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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
QCISD/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 |
0.0936 |
|
0.0000 |
0.0936 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.3104 |
|
0.0000 |
1.3104 |
0.0000 |
N3 |
0.0000 |
1.1594 |
-0.6733 |
|
1.1545 |
-0.6733 |
0.1062 |
N4 |
0.0000 |
-1.1594 |
-0.6733 |
|
-1.1545 |
-0.6733 |
-0.1062 |
C5 |
-0.2546 |
2.4157 |
0.0236 |
|
2.4288 |
0.0236 |
-0.0323 |
C6 |
0.2546 |
-2.4157 |
0.0236 |
|
-2.4288 |
0.0236 |
0.0323 |
H7 |
-0.4717 |
1.0651 |
-1.5607 |
|
1.1038 |
-1.5607 |
-0.3722 |
H8 |
0.4717 |
-1.0651 |
-1.5607 |
|
-1.1038 |
-1.5607 |
0.3722 |
H9 |
-0.0828 |
3.2420 |
-0.6725 |
|
3.2359 |
-0.6725 |
0.2145 |
H10 |
0.0828 |
-3.2420 |
-0.6725 |
|
-3.2359 |
-0.6725 |
-0.2145 |
H11 |
0.4434 |
2.5042 |
0.8576 |
|
2.4531 |
0.8576 |
0.6709 |
H12 |
-0.4434 |
-2.5042 |
0.8576 |
|
-2.4531 |
0.8576 |
-0.6709 |
H13 |
-1.2751 |
2.4812 |
0.4249 |
|
2.5876 |
0.4249 |
-1.0425 |
H14 |
1.2751 |
-2.4812 |
0.4249 |
|
-2.5876 |
0.4249 |
1.0425 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.2167 |
1.3901 |
1.3901 |
2.4301 |
2.4301 |
2.0233 |
2.0233 |
3.3323 |
3.3323 |
2.6554 |
2.6554 |
2.8093 |
2.8093 |
O2 |
1.2167 |
| 2.2977 |
2.2977 |
2.7488 |
2.7488 |
3.0984 |
3.0984 |
3.8012 |
3.8012 |
2.5831 |
2.5831 |
2.9268 |
2.9268 |
N3 |
1.3901 |
2.2977 |
| 2.3188 |
1.4590 |
3.6513 |
1.0094 |
2.4410 |
2.0842 |
4.4022 |
2.0854 |
3.9953 |
2.1399 |
4.0108 |
N4 |
1.3901 |
2.2977 |
2.3188 |
| 3.6513 |
1.4590 |
2.4410 |
1.0094 |
4.4022 |
2.0842 |
3.9953 |
2.0854 |
4.0108 |
2.1399 |
C5 |
2.4301 |
2.7488 |
1.4590 |
3.6513 |
| 4.8581 |
2.0932 |
3.8927 |
1.0940 |
5.7103 |
1.0911 |
4.9936 |
1.0985 |
5.1459 |
C6 |
2.4301 |
2.7488 |
3.6513 |
1.4590 |
4.8581 |
| 3.8927 |
2.0932 |
5.7103 |
1.0940 |
4.9936 |
1.0911 |
5.1459 |
1.0985 |
H7 |
2.0233 |
3.0984 |
1.0094 |
2.4410 |
2.0932 |
3.8927 |
| 2.3297 |
2.3831 |
4.4325 |
2.9592 |
4.3115 |
2.5678 |
4.4238 |
H8 |
2.0233 |
3.0984 |
2.4410 |
1.0094 |
3.8927 |
2.0932 |
2.3297 |
| 4.4325 |
2.3831 |
4.3115 |
2.9592 |
4.4238 |
2.5678 |
H9 |
3.3323 |
3.8012 |
2.0842 |
4.4022 |
1.0940 |
5.7103 |
2.3831 |
4.4325 |
| 6.4861 |
1.7783 |
5.9573 |
1.7902 |
5.9836 |
H10 |
3.3323 |
3.8012 |
4.4022 |
2.0842 |
5.7103 |
1.0940 |
4.4325 |
2.3831 |
6.4861 |
| 5.9573 |
1.7783 |
5.9836 |
1.7902 |
H11 |
2.6554 |
2.5831 |
2.0854 |
3.9953 |
1.0911 |
4.9936 |
2.9592 |
4.3115 |
1.7783 |
5.9573 |
| 5.0863 |
1.7723 |
5.0728 |
H12 |
2.6554 |
2.5831 |
3.9953 |
2.0854 |
4.9936 |
1.0911 |
4.3115 |
2.9592 |
5.9573 |
1.7783 |
5.0863 |
| 5.0728 |
1.7723 |
H13 |
2.8093 |
2.9268 |
2.1399 |
4.0108 |
1.0985 |
5.1459 |
2.5678 |
4.4238 |
1.7902 |
5.9836 |
1.7723 |
5.0728 |
| 5.5794 |
H14 |
2.8093 |
2.9268 |
4.0108 |
2.1399 |
5.1459 |
1.0985 |
4.4238 |
2.5678 |
5.9836 |
1.7902 |
5.0728 |
1.7723 |
5.5794 |
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Maximum atom distance is 6.4861Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
C5 |
117.038 |
|
C1 |
N4 |
C6 |
117.038 |
O2 |
C1 |
N3 |
123.485 |
|
O2 |
C1 |
N4 |
123.485 |
N3 |
C1 |
N4 |
113.030 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H7 |
114.022 |
|
C1 |
N4 |
H8 |
114.022 |
N3 |
C5 |
H9 |
108.600 |
|
N3 |
C5 |
H11 |
108.863 |
N3 |
C5 |
H13 |
112.830 |
|
N4 |
C6 |
H10 |
108.600 |
N4 |
C6 |
H12 |
108.863 |
|
N4 |
C6 |
H14 |
112.830 |
C5 |
N3 |
H7 |
114.764 |
|
C6 |
N4 |
H8 |
114.764 |
H9 |
C5 |
H11 |
108.939 |
|
H9 |
C5 |
H13 |
109.469 |
H10 |
C6 |
H12 |
108.939 |
|
H10 |
C6 |
H14 |
109.469 |
H11 |
C5 |
H13 |
108.074 |
|
H12 |
C6 |
H14 |
108.074 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.