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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/aug-cc-pVDZ
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 |
|
0.0936 |
0.0001 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3216 |
|
1.3216 |
0.0012 |
0.0000 |
| N3 |
0.0000 |
1.1644 |
-0.6559 |
|
-0.6559 |
-0.0006 |
1.1644 |
| N4 |
0.0000 |
-1.1644 |
-0.6559 |
|
-0.6559 |
-0.0006 |
-1.1644 |
| C5 |
-0.2086 |
2.4423 |
0.0117 |
|
0.0119 |
-0.2086 |
2.4423 |
| C6 |
0.2086 |
-2.4423 |
0.0117 |
|
0.0116 |
0.2086 |
-2.4423 |
| H7 |
-0.3430 |
1.0918 |
-1.6041 |
|
-1.6038 |
-0.3445 |
1.0918 |
| H8 |
0.3430 |
-1.0918 |
-1.6041 |
|
-1.6044 |
0.3416 |
-1.0918 |
| H9 |
0.0539 |
3.2499 |
-0.6820 |
|
-0.6821 |
0.0533 |
3.2499 |
| H10 |
-0.0539 |
-3.2499 |
-0.6820 |
|
-0.6820 |
-0.0546 |
-3.2499 |
| H11 |
0.4460 |
2.4968 |
0.8874 |
|
0.8870 |
0.4468 |
2.4968 |
| H12 |
-0.4460 |
-2.4968 |
0.8874 |
|
0.8878 |
-0.4452 |
-2.4968 |
| H13 |
-1.2472 |
2.5802 |
0.3526 |
|
0.3537 |
-1.2469 |
2.5802 |
| H14 |
1.2472 |
-2.5802 |
0.3526 |
|
0.3515 |
1.2476 |
-2.5802 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2280 |
1.3848 |
1.3848 |
2.4525 |
2.4525 |
2.0474 |
2.0474 |
3.3416 |
3.3416 |
2.6577 |
2.6577 |
2.8775 |
2.8775 |
| O2 |
1.2280 |
| 2.2948 |
2.2948 |
2.7792 |
2.7792 |
3.1415 |
3.1415 |
3.8183 |
3.8183 |
2.5733 |
2.5733 |
3.0252 |
3.0252 |
| N3 |
1.3848 |
2.2948 |
| 2.3288 |
1.4568 |
3.6739 |
1.0109 |
2.4712 |
2.0864 |
4.4147 |
2.0871 |
3.9981 |
2.1394 |
4.0736 |
| N4 |
1.3848 |
2.2948 |
2.3288 |
| 3.6739 |
1.4568 |
2.4712 |
1.0109 |
4.4147 |
2.0864 |
3.9981 |
2.0871 |
4.0736 |
2.1394 |
| C5 |
2.4525 |
2.7792 |
1.4568 |
3.6739 |
| 4.9024 |
2.1102 |
3.9249 |
1.0966 |
5.7364 |
1.0947 |
5.0217 |
1.1018 |
5.2403 |
| C6 |
2.4525 |
2.7792 |
3.6739 |
1.4568 |
4.9024 |
| 3.9249 |
2.1102 |
5.7364 |
1.0966 |
5.0217 |
1.0947 |
5.2403 |
1.1018 |
| H7 |
2.0474 |
3.1415 |
1.0109 |
2.4712 |
2.1102 |
3.9249 |
| 2.2888 |
2.3802 |
4.4479 |
2.9672 |
4.3699 |
2.6195 |
4.4543 |
| H8 |
2.0474 |
3.1415 |
2.4712 |
1.0109 |
3.9249 |
2.1102 |
2.2888 |
| 4.4479 |
2.3802 |
4.3699 |
2.9672 |
4.4543 |
2.6195 |
| H9 |
3.3416 |
3.8183 |
2.0864 |
4.4147 |
1.0966 |
5.7364 |
2.3802 |
4.4479 |
| 6.5007 |
1.7843 |
5.9781 |
1.7922 |
6.0402 |
| H10 |
3.3416 |
3.8183 |
4.4147 |
2.0864 |
5.7364 |
1.0966 |
4.4479 |
2.3802 |
6.5007 |
| 5.9781 |
1.7843 |
6.0402 |
1.7922 |
| H11 |
2.6577 |
2.5733 |
2.0871 |
3.9981 |
1.0947 |
5.0217 |
2.9672 |
4.3699 |
1.7843 |
5.9781 |
| 5.0727 |
1.7777 |
5.1676 |
| H12 |
2.6577 |
2.5733 |
3.9981 |
2.0871 |
5.0217 |
1.0947 |
4.3699 |
2.9672 |
5.9781 |
1.7843 |
5.0727 |
| 5.1676 |
1.7777 |
| H13 |
2.8775 |
3.0252 |
2.1394 |
4.0736 |
1.1018 |
5.2403 |
2.6195 |
4.4543 |
1.7922 |
6.0402 |
1.7777 |
5.1676 |
| 5.7316 |
| H14 |
2.8775 |
3.0252 |
4.0736 |
2.1394 |
5.2403 |
1.1018 |
4.4543 |
2.6195 |
6.0402 |
1.7922 |
5.1676 |
1.7777 |
5.7316 |
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Maximum atom distance is 6.5007Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
119.309 |
|
C1 |
N4 |
C6 |
119.309 |
|
O2 |
C1 |
N3 |
122.769 |
|
O2 |
C1 |
N4 |
122.769 |
|
N3 |
C1 |
N4 |
114.461 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.568 |
|
C1 |
N4 |
H8 |
116.568 |
|
N3 |
C5 |
H9 |
108.771 |
|
N3 |
C5 |
H11 |
108.944 |
|
N3 |
C5 |
H13 |
112.740 |
|
N4 |
C6 |
H10 |
108.771 |
|
N4 |
C6 |
H12 |
108.944 |
|
N4 |
C6 |
H14 |
112.740 |
|
C5 |
N3 |
H7 |
116.377 |
|
C6 |
N4 |
H8 |
116.377 |
|
H9 |
C5 |
H11 |
109.036 |
|
H9 |
C5 |
H13 |
109.225 |
|
H10 |
C6 |
H12 |
109.036 |
|
H10 |
C6 |
H14 |
109.225 |
|
H11 |
C5 |
H13 |
108.064 |
|
H12 |
C6 |
H14 |
108.064 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.