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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
TPSSh/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0967 |
|
0.0963 |
-0.0084 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3208 |
|
1.3157 |
-0.1153 |
0.0000 |
| N3 |
0.0000 |
1.1599 |
-0.6533 |
|
-0.6508 |
0.0570 |
1.1599 |
| N4 |
0.0000 |
-1.1599 |
-0.6533 |
|
-0.6508 |
0.0570 |
-1.1599 |
| C5 |
-0.2263 |
2.4354 |
0.0090 |
|
-0.0108 |
-0.2262 |
2.4354 |
| C6 |
0.2263 |
-2.4354 |
0.0090 |
|
0.0287 |
0.2246 |
-2.4354 |
| H7 |
-0.3239 |
1.0847 |
-1.6053 |
|
-1.6275 |
-0.1825 |
1.0847 |
| H8 |
0.3239 |
-1.0847 |
-1.6053 |
|
-1.5709 |
0.4628 |
-1.0847 |
| H9 |
0.1574 |
3.2374 |
-0.6223 |
|
-0.6062 |
0.2111 |
3.2374 |
| H10 |
-0.1574 |
-3.2374 |
-0.6223 |
|
-0.6337 |
-0.1024 |
-3.2374 |
| H11 |
0.3144 |
2.4292 |
0.9526 |
|
0.9765 |
0.2301 |
2.4292 |
| H12 |
-0.3144 |
-2.4292 |
0.9526 |
|
0.9215 |
-0.3964 |
-2.4292 |
| H13 |
-1.2852 |
2.6179 |
0.2211 |
|
0.1080 |
-1.2996 |
2.6179 |
| H14 |
1.2852 |
-2.6179 |
0.2211 |
|
0.3324 |
1.2610 |
-2.6179 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2241 |
1.3813 |
1.3813 |
2.4475 |
2.4475 |
2.0441 |
2.0441 |
3.3200 |
3.3200 |
2.5947 |
2.5947 |
2.9190 |
2.9190 |
| O2 |
1.2241 |
| 2.2897 |
2.2897 |
2.7755 |
2.7755 |
3.1375 |
3.1375 |
3.7790 |
3.7790 |
2.4770 |
2.4770 |
3.1168 |
3.1168 |
| N3 |
1.3813 |
2.2897 |
| 2.3198 |
1.4549 |
3.6628 |
1.0084 |
2.4596 |
2.0837 |
4.4002 |
2.0710 |
3.9446 |
2.1312 |
4.0851 |
| N4 |
1.3813 |
2.2897 |
2.3198 |
| 3.6628 |
1.4549 |
2.4596 |
1.0084 |
4.4002 |
2.0837 |
3.9446 |
2.0710 |
4.0851 |
2.1312 |
| C5 |
2.4475 |
2.7755 |
1.4549 |
3.6628 |
| 4.8919 |
2.1071 |
3.9116 |
1.0903 |
5.7083 |
1.0876 |
4.9561 |
1.0953 |
5.2788 |
| C6 |
2.4475 |
2.7755 |
3.6628 |
1.4549 |
4.8919 |
| 3.9116 |
2.1071 |
5.7083 |
1.0903 |
4.9561 |
1.0876 |
5.2788 |
1.0953 |
| H7 |
2.0441 |
3.1375 |
1.0084 |
2.4596 |
2.1071 |
3.9116 |
| 2.2641 |
2.4149 |
4.4356 |
2.9594 |
4.3464 |
2.5711 |
4.4311 |
| H8 |
2.0441 |
3.1375 |
2.4596 |
1.0084 |
3.9116 |
2.1071 |
2.2641 |
| 4.4356 |
2.4149 |
4.3464 |
2.9594 |
4.4311 |
2.5711 |
| H9 |
3.3200 |
3.7790 |
2.0837 |
4.4002 |
1.0903 |
5.7083 |
2.4149 |
4.4356 |
| 6.4825 |
1.7771 |
5.9003 |
1.7822 |
6.0223 |
| H10 |
3.3200 |
3.7790 |
4.4002 |
2.0837 |
5.7083 |
1.0903 |
4.4356 |
2.4149 |
6.4825 |
| 5.9003 |
1.7771 |
6.0223 |
1.7822 |
| H11 |
2.5947 |
2.4770 |
2.0710 |
3.9446 |
1.0876 |
4.9561 |
2.9594 |
4.3464 |
1.7771 |
5.9003 |
| 4.8990 |
1.7691 |
5.1914 |
| H12 |
2.5947 |
2.4770 |
3.9446 |
2.0710 |
4.9561 |
1.0876 |
4.3464 |
2.9594 |
5.9003 |
1.7771 |
4.8990 |
| 5.1914 |
1.7691 |
| H13 |
2.9190 |
3.1168 |
2.1312 |
4.0851 |
1.0953 |
5.2788 |
2.5711 |
4.4311 |
1.7822 |
6.0223 |
1.7691 |
5.1914 |
| 5.8327 |
| H14 |
2.9190 |
3.1168 |
4.0851 |
2.1312 |
5.2788 |
1.0953 |
4.4311 |
2.5711 |
6.0223 |
1.7822 |
5.1914 |
1.7691 |
5.8327 |
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Maximum atom distance is 6.4825Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
119.275 |
|
C1 |
N4 |
C6 |
119.275 |
|
O2 |
C1 |
N3 |
122.888 |
|
O2 |
C1 |
N4 |
122.888 |
|
N3 |
C1 |
N4 |
114.224 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.745 |
|
C1 |
N4 |
H8 |
116.745 |
|
N3 |
C5 |
H9 |
109.059 |
|
N3 |
C5 |
H11 |
108.219 |
|
N3 |
C5 |
H13 |
112.614 |
|
N4 |
C6 |
H10 |
109.059 |
|
N4 |
C6 |
H12 |
108.219 |
|
N4 |
C6 |
H14 |
112.614 |
|
C5 |
N3 |
H7 |
116.435 |
|
C6 |
N4 |
H8 |
116.435 |
|
H9 |
C5 |
H11 |
109.368 |
|
H9 |
C5 |
H13 |
109.255 |
|
H10 |
C6 |
H12 |
109.368 |
|
H10 |
C6 |
H14 |
109.255 |
|
H11 |
C5 |
H13 |
108.277 |
|
H12 |
C6 |
H14 |
108.277 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.