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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
B3LYP/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 |
0.0970 |
|
0.0970 |
-0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3529 |
|
1.3529 |
-0.0001 |
0.0000 |
| N3 |
0.0000 |
1.1654 |
-0.6464 |
|
-0.6464 |
0.0000 |
1.1654 |
| N4 |
0.0000 |
-1.1654 |
-0.6464 |
|
-0.6464 |
0.0000 |
-1.1654 |
| C5 |
0.0033 |
2.4754 |
-0.0071 |
|
-0.0071 |
0.0033 |
2.4754 |
| C6 |
-0.0033 |
-2.4754 |
-0.0071 |
|
-0.0071 |
-0.0033 |
-2.4754 |
| H7 |
-0.0019 |
1.1218 |
-1.6540 |
|
-1.6540 |
-0.0018 |
1.1218 |
| H8 |
0.0019 |
-1.1218 |
-1.6540 |
|
-1.6540 |
0.0020 |
-1.1218 |
| H9 |
0.8934 |
3.0546 |
-0.2814 |
|
-0.2813 |
0.8934 |
3.0546 |
| H10 |
-0.8934 |
-3.0546 |
-0.2814 |
|
-0.2814 |
-0.8934 |
-3.0546 |
| H11 |
0.0096 |
2.3074 |
1.0711 |
|
1.0711 |
0.0095 |
2.3074 |
| H12 |
-0.0096 |
-2.3074 |
1.0711 |
|
1.0711 |
-0.0096 |
-2.3074 |
| H13 |
-0.8902 |
3.0544 |
-0.2706 |
|
-0.2707 |
-0.8901 |
3.0544 |
| H14 |
0.8902 |
-3.0544 |
-0.2706 |
|
-0.2706 |
0.8902 |
-3.0544 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2559 |
1.3823 |
1.3823 |
2.4775 |
2.4775 |
2.0795 |
2.0795 |
3.2050 |
3.2050 |
2.5046 |
2.5046 |
3.2026 |
3.2026 |
| O2 |
1.2559 |
| 2.3142 |
2.3142 |
2.8243 |
2.8243 |
3.2093 |
3.2093 |
3.5776 |
3.5776 |
2.3245 |
2.3245 |
3.5718 |
3.5718 |
| N3 |
1.3823 |
2.3142 |
| 2.3308 |
1.4577 |
3.6965 |
1.0085 |
2.4993 |
2.1214 |
4.3289 |
2.0626 |
3.8743 |
2.1218 |
4.3290 |
| N4 |
1.3823 |
2.3142 |
2.3308 |
| 3.6965 |
1.4577 |
2.4993 |
1.0085 |
4.3289 |
2.1214 |
3.8743 |
2.0626 |
4.3290 |
2.1218 |
| C5 |
2.4775 |
2.8243 |
1.4577 |
3.6965 |
| 4.9507 |
2.1318 |
3.9563 |
1.0968 |
5.6089 |
1.0912 |
4.9028 |
1.0968 |
5.6066 |
| C6 |
2.4775 |
2.8243 |
3.6965 |
1.4577 |
4.9507 |
| 3.9563 |
2.1318 |
5.6089 |
1.0968 |
4.9028 |
1.0912 |
5.6066 |
1.0968 |
| H7 |
2.0795 |
3.2093 |
1.0085 |
2.4993 |
2.1318 |
3.9563 |
| 2.2436 |
2.5341 |
4.4856 |
2.9719 |
4.3802 |
2.5373 |
4.4889 |
| H8 |
2.0795 |
3.2093 |
2.4993 |
1.0085 |
3.9563 |
2.1318 |
2.2436 |
| 4.4856 |
2.5341 |
4.3802 |
2.9719 |
4.4889 |
2.5373 |
| H9 |
3.2050 |
3.5776 |
2.1214 |
4.3289 |
1.0968 |
5.6089 |
2.5341 |
4.4856 |
| 6.3651 |
1.7801 |
5.6031 |
1.7836 |
6.1090 |
| H10 |
3.2050 |
3.5776 |
4.3289 |
2.1214 |
5.6089 |
1.0968 |
4.4856 |
2.5341 |
6.3651 |
| 5.6031 |
1.7801 |
6.1090 |
1.7836 |
| H11 |
2.5046 |
2.3245 |
2.0626 |
3.8743 |
1.0912 |
4.9028 |
2.9719 |
4.3802 |
1.7801 |
5.6031 |
| 4.6148 |
1.7799 |
5.5968 |
| H12 |
2.5046 |
2.3245 |
3.8743 |
2.0626 |
4.9028 |
1.0912 |
4.3802 |
2.9719 |
5.6031 |
1.7801 |
4.6148 |
| 5.5968 |
1.7799 |
| H13 |
3.2026 |
3.5718 |
2.1218 |
4.3290 |
1.0968 |
5.6066 |
2.5373 |
4.4889 |
1.7836 |
6.1090 |
1.7799 |
5.5968 |
| 6.3630 |
| H14 |
3.2026 |
3.5718 |
4.3290 |
2.1218 |
5.6066 |
1.0968 |
4.4889 |
2.5373 |
6.1090 |
1.7836 |
5.5968 |
1.7799 |
6.3630 |
|
Maximum atom distance is 6.3651Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
121.449 |
|
C1 |
N4 |
C6 |
121.449 |
|
O2 |
C1 |
N3 |
122.534 |
|
O2 |
C1 |
N4 |
122.534 |
|
N3 |
C1 |
N4 |
114.932 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
120.057 |
|
C1 |
N4 |
H8 |
120.057 |
|
N3 |
C5 |
H9 |
111.514 |
|
N3 |
C5 |
H11 |
107.162 |
|
N3 |
C5 |
H13 |
111.541 |
|
N4 |
C6 |
H10 |
111.514 |
|
N4 |
C6 |
H12 |
107.162 |
|
N4 |
C6 |
H14 |
111.541 |
|
C5 |
N3 |
H7 |
118.494 |
|
C6 |
N4 |
H8 |
118.494 |
|
H9 |
C5 |
H11 |
108.889 |
|
H9 |
C5 |
H13 |
108.794 |
|
H10 |
C6 |
H12 |
108.889 |
|
H10 |
C6 |
H14 |
108.794 |
|
H11 |
C5 |
H13 |
108.867 |
|
H12 |
C6 |
H14 |
108.867 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.