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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/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0930 |
|
0.0000 |
0.0930 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3106 |
|
0.0000 |
1.3106 |
0.0000 |
| N3 |
0.0000 |
1.1590 |
-0.6685 |
|
1.1529 |
-0.6685 |
0.1187 |
| N4 |
0.0000 |
-1.1590 |
-0.6685 |
|
-1.1529 |
-0.6685 |
-0.1187 |
| C5 |
-0.2863 |
2.4111 |
0.0217 |
|
2.4277 |
0.0217 |
-0.0378 |
| C6 |
0.2863 |
-2.4111 |
0.0217 |
|
-2.4277 |
0.0217 |
0.0378 |
| H7 |
-0.4559 |
1.0602 |
-1.5624 |
|
1.1013 |
-1.5624 |
-0.3449 |
| H8 |
0.4559 |
-1.0602 |
-1.5624 |
|
-1.1013 |
-1.5624 |
0.3449 |
| H9 |
-0.1450 |
3.2321 |
-0.6811 |
|
3.2300 |
-0.6811 |
0.1868 |
| H10 |
0.1450 |
-3.2321 |
-0.6811 |
|
-3.2300 |
-0.6811 |
-0.1868 |
| H11 |
0.4112 |
2.5284 |
0.8480 |
|
2.4730 |
0.8480 |
0.6680 |
| H12 |
-0.4112 |
-2.5284 |
0.8480 |
|
-2.4730 |
0.8480 |
-0.6680 |
| H13 |
-1.3033 |
2.4467 |
0.4236 |
|
2.5673 |
0.4236 |
-1.0459 |
| H14 |
1.3033 |
-2.4467 |
0.4236 |
|
-2.5673 |
0.4236 |
1.0459 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2177 |
1.3868 |
1.3868 |
2.4291 |
2.4291 |
2.0180 |
2.0180 |
3.3267 |
3.3267 |
2.6706 |
2.6706 |
2.7918 |
2.7918 |
| O2 |
1.2177 |
| 2.2935 |
2.2935 |
2.7490 |
2.7490 |
3.0962 |
3.0962 |
3.7993 |
3.7993 |
2.6030 |
2.6030 |
2.9106 |
2.9106 |
| N3 |
1.3868 |
2.2935 |
| 2.3181 |
1.4580 |
3.6475 |
1.0084 |
2.4356 |
2.0782 |
4.3936 |
2.0842 |
4.0082 |
2.1329 |
3.9866 |
| N4 |
1.3868 |
2.2935 |
2.3181 |
| 3.6475 |
1.4580 |
2.4356 |
1.0084 |
4.3936 |
2.0782 |
4.0082 |
2.0842 |
3.9866 |
2.1329 |
| C5 |
2.4291 |
2.7490 |
1.4580 |
3.6475 |
| 4.8560 |
2.0888 |
3.8871 |
1.0900 |
5.7031 |
1.0877 |
5.0097 |
1.0942 |
5.1270 |
| C6 |
2.4291 |
2.7490 |
3.6475 |
1.4580 |
4.8560 |
| 3.8871 |
2.0888 |
5.7031 |
1.0900 |
5.0097 |
1.0877 |
5.1270 |
1.0942 |
| H7 |
2.0180 |
3.0962 |
1.0084 |
2.4356 |
2.0888 |
3.8871 |
| 2.3081 |
2.3645 |
4.4229 |
2.9526 |
4.3232 |
2.5661 |
4.3975 |
| H8 |
2.0180 |
3.0962 |
2.4356 |
1.0084 |
3.8871 |
2.0888 |
2.3081 |
| 4.4229 |
2.3645 |
4.3232 |
2.9526 |
4.3975 |
2.5661 |
| H9 |
3.3267 |
3.7993 |
2.0782 |
4.3936 |
1.0900 |
5.7031 |
2.3645 |
4.4229 |
| 6.4708 |
1.7728 |
5.9660 |
1.7830 |
5.9638 |
| H10 |
3.3267 |
3.7993 |
4.3936 |
2.0782 |
5.7031 |
1.0900 |
4.4229 |
2.3645 |
6.4708 |
| 5.9660 |
1.7728 |
5.9638 |
1.7830 |
| H11 |
2.6706 |
2.6030 |
2.0842 |
4.0082 |
1.0877 |
5.0097 |
2.9526 |
4.3232 |
1.7728 |
5.9660 |
| 5.1232 |
1.7681 |
5.0722 |
| H12 |
2.6706 |
2.6030 |
4.0082 |
2.0842 |
5.0097 |
1.0877 |
4.3232 |
2.9526 |
5.9660 |
1.7728 |
5.1232 |
| 5.0722 |
1.7681 |
| H13 |
2.7918 |
2.9106 |
2.1329 |
3.9866 |
1.0942 |
5.1270 |
2.5661 |
4.3975 |
1.7830 |
5.9638 |
1.7681 |
5.0722 |
| 5.5444 |
| H14 |
2.7918 |
2.9106 |
3.9866 |
2.1329 |
5.1270 |
1.0942 |
4.3975 |
2.5661 |
5.9638 |
1.7830 |
5.0722 |
1.7681 |
5.5444 |
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Maximum atom distance is 6.4708Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
117.245 |
|
C1 |
N4 |
C6 |
117.245 |
|
O2 |
C1 |
N3 |
123.303 |
|
O2 |
C1 |
N4 |
123.303 |
|
N3 |
C1 |
N4 |
113.393 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
113.882 |
|
C1 |
N4 |
H8 |
113.882 |
|
N3 |
C5 |
H9 |
108.436 |
|
N3 |
C5 |
H11 |
109.048 |
|
N3 |
C5 |
H13 |
112.601 |
|
N4 |
C6 |
H10 |
108.436 |
|
N4 |
C6 |
H12 |
109.048 |
|
N4 |
C6 |
H14 |
112.601 |
|
C5 |
N3 |
H7 |
114.522 |
|
C6 |
N4 |
H8 |
114.522 |
|
H9 |
C5 |
H11 |
108.999 |
|
H9 |
C5 |
H13 |
109.438 |
|
H10 |
C6 |
H12 |
108.999 |
|
H10 |
C6 |
H14 |
109.438 |
|
H11 |
C5 |
H13 |
108.262 |
|
H12 |
C6 |
H14 |
108.262 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.