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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for NH(C2H5)2 (diethylamine)
1A' CS
1910171554
InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3 INChIKey=HPNMFZURTQLUMO-UHFFFAOYSA-N
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0172 |
-0.2799 |
0.0000 |
|
0.0135 |
-0.2795 |
0.0172 |
| C2 |
0.0172 |
0.5142 |
1.2116 |
|
1.1853 |
0.5722 |
0.0172 |
| C3 |
0.0172 |
0.5142 |
-1.2116 |
|
-1.2351 |
0.4550 |
0.0172 |
| C4 |
0.0172 |
-0.3702 |
2.4416 |
|
2.4567 |
-0.2517 |
0.0172 |
| C5 |
0.0172 |
-0.3702 |
-2.4416 |
|
-2.4209 |
-0.4878 |
0.0172 |
| H6 |
-0.8076 |
-0.8790 |
0.0000 |
|
0.0425 |
-0.8779 |
-0.8076 |
| H7 |
-0.8336 |
1.2277 |
1.2604 |
|
1.1996 |
1.2872 |
-0.8336 |
| H8 |
0.9281 |
1.1339 |
1.2034 |
|
1.1471 |
1.1908 |
0.9281 |
| H9 |
-0.8336 |
1.2277 |
-1.2604 |
|
-1.3183 |
1.1653 |
-0.8336 |
| H10 |
0.9281 |
1.1339 |
-1.2034 |
|
-1.2568 |
1.0744 |
0.9281 |
| H11 |
0.0742 |
0.2274 |
3.3605 |
|
3.3456 |
0.3896 |
0.0742 |
| H12 |
-0.9013 |
-0.9734 |
2.4962 |
|
2.5404 |
-0.8515 |
-0.9013 |
| H13 |
0.8701 |
-1.0605 |
2.4164 |
|
2.4649 |
-0.9424 |
0.8701 |
| H14 |
0.0742 |
0.2274 |
-3.3605 |
|
-3.3676 |
0.0647 |
0.0742 |
| H15 |
-0.9013 |
-0.9734 |
-2.4962 |
|
-2.4463 |
-1.0929 |
-0.9013 |
| H16 |
0.8701 |
-1.0605 |
-2.4164 |
|
-2.3623 |
-1.1761 |
0.8701 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4486 |
1.4486 |
2.4433 |
2.4433 |
1.0194 |
2.1413 |
2.0680 |
2.1413 |
2.0680 |
3.3990 |
2.7488 |
2.6788 |
3.3990 |
2.7488 |
2.6788 |
| C2 |
1.4486 |
| 2.4233 |
1.5149 |
3.7588 |
2.0222 |
1.1114 |
1.1018 |
2.7100 |
2.6545 |
2.1687 |
2.1695 |
2.1584 |
4.5815 |
4.0994 |
4.0460 |
| C3 |
1.4486 |
2.4233 |
| 3.7588 |
1.5149 |
2.0222 |
2.7100 |
2.6545 |
1.1114 |
1.1018 |
4.5815 |
4.0994 |
4.0460 |
2.1687 |
2.1695 |
2.1584 |
| C4 |
2.4433 |
1.5149 |
3.7588 |
| 4.8833 |
2.6269 |
2.1615 |
2.1507 |
4.1210 |
4.0470 |
1.0976 |
1.1002 |
1.0975 |
5.8331 |
5.0587 |
4.9804 |
| C5 |
2.4433 |
3.7588 |
1.5149 |
4.8833 |
| 2.6269 |
4.1210 |
4.0470 |
2.1615 |
2.1507 |
5.8331 |
5.0587 |
4.9804 |
1.0976 |
1.1002 |
1.0975 |
| H6 |
1.0194 |
2.0222 |
2.0222 |
2.6269 |
2.6269 |
| 2.4551 |
2.9176 |
2.4551 |
2.9176 |
3.6462 |
2.4998 |
2.9473 |
3.6462 |
2.4998 |
2.9473 |
| H7 |
2.1413 |
1.1114 |
2.7100 |
2.1615 |
4.1210 |
2.4551 |
| 1.7651 |
2.5209 |
3.0303 |
2.4970 |
2.5252 |
3.0781 |
4.8143 |
4.3545 |
4.6538 |
| H8 |
2.0680 |
1.1018 |
2.6545 |
2.1507 |
4.0470 |
2.9176 |
1.7651 |
| 3.0303 |
2.4068 |
2.4908 |
3.0756 |
2.5081 |
4.7307 |
4.6341 |
4.2334 |
| H9 |
2.1413 |
2.7100 |
1.1114 |
4.1210 |
2.1615 |
2.4551 |
2.5209 |
3.0303 |
| 1.7651 |
4.8143 |
4.3545 |
4.6538 |
2.4970 |
2.5252 |
3.0781 |
| H10 |
2.0680 |
2.6545 |
1.1018 |
4.0470 |
2.1507 |
2.9176 |
3.0303 |
2.4068 |
1.7651 |
| 4.7307 |
4.6341 |
4.2334 |
2.4908 |
3.0756 |
2.5081 |
| H11 |
3.3990 |
2.1687 |
4.5815 |
1.0976 |
5.8331 |
3.6462 |
2.4970 |
2.4908 |
4.8143 |
4.7307 |
| 1.7722 |
1.7842 |
6.7210 |
6.0576 |
5.9720 |
| H12 |
2.7488 |
2.1695 |
4.0994 |
1.1002 |
5.0587 |
2.4998 |
2.5252 |
3.0756 |
4.3545 |
4.6341 |
1.7722 |
| 1.7753 |
6.0576 |
4.9925 |
5.2230 |
| H13 |
2.6788 |
2.1584 |
4.0460 |
1.0975 |
4.9804 |
2.9473 |
3.0781 |
2.5081 |
4.6538 |
4.2334 |
1.7842 |
1.7753 |
| 5.9720 |
5.2230 |
4.8328 |
| H14 |
3.3990 |
4.5815 |
2.1687 |
5.8331 |
1.0976 |
3.6462 |
4.8143 |
4.7307 |
2.4970 |
2.4908 |
6.7210 |
6.0576 |
5.9720 |
| 1.7722 |
1.7842 |
| H15 |
2.7488 |
4.0994 |
2.1695 |
5.0587 |
1.1002 |
2.4998 |
4.3545 |
4.6341 |
2.5252 |
3.0756 |
6.0576 |
4.9925 |
5.2230 |
1.7722 |
| 1.7753 |
| H16 |
2.6788 |
4.0460 |
2.1584 |
4.9804 |
1.0975 |
2.9473 |
4.6538 |
4.2334 |
3.0781 |
2.5081 |
5.9720 |
5.2230 |
4.8328 |
1.7842 |
1.7753 |
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Maximum atom distance is 6.7210Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
111.046 |
|
N1 |
C3 |
C5 |
111.046 |
|
C2 |
N1 |
C3 |
113.524 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
112.869 |
|
N1 |
C2 |
H8 |
107.582 |
|
N1 |
C3 |
H9 |
112.869 |
|
N1 |
C3 |
H10 |
107.582 |
|
C2 |
N1 |
H6 |
108.792 |
|
C2 |
C4 |
H11 |
111.215 |
|
C2 |
C4 |
H12 |
111.121 |
|
C2 |
C4 |
H13 |
110.396 |
|
C3 |
N1 |
H6 |
108.792 |
|
C3 |
C5 |
H14 |
111.215 |
|
C3 |
C5 |
H15 |
111.121 |
|
C3 |
C5 |
H16 |
110.396 |
|
C4 |
C2 |
H7 |
109.822 |
|
C4 |
C2 |
H8 |
109.539 |
|
C5 |
C3 |
H8 |
151.043 |
|
C5 |
C3 |
H10 |
109.539 |
|
H7 |
C2 |
H8 |
105.787 |
|
H9 |
C3 |
H10 |
105.787 |
|
H11 |
C4 |
H12 |
107.479 |
|
H11 |
C4 |
H13 |
108.742 |
|
H12 |
C4 |
H13 |
107.762 |
|
H14 |
C5 |
H15 |
107.479 |
|
H14 |
C5 |
H16 |
108.742 |
|
H15 |
C5 |
H16 |
107.762 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.