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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
M06-2X/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0173 |
-0.2842 |
0.0000 |
|
0.0000 |
-0.2830 |
0.0311 |
| C2 |
0.0173 |
0.5194 |
1.2135 |
|
1.2135 |
0.5196 |
-0.0081 |
| C3 |
0.0173 |
0.5194 |
-1.2135 |
|
-1.2135 |
0.5196 |
-0.0081 |
| C4 |
0.0173 |
-0.3722 |
2.4470 |
|
2.4470 |
-0.3709 |
0.0354 |
| C5 |
0.0173 |
-0.3722 |
-2.4470 |
|
-2.4470 |
-0.3709 |
0.0354 |
| H6 |
-0.8101 |
-0.8805 |
0.0000 |
|
0.0000 |
-0.9189 |
-0.7663 |
| H7 |
-0.8335 |
1.2251 |
1.2563 |
|
1.2563 |
1.1831 |
-0.8921 |
| H8 |
0.9270 |
1.1325 |
1.2025 |
|
1.2025 |
1.1763 |
0.8708 |
| H9 |
-0.8335 |
1.2251 |
-1.2563 |
|
-1.2563 |
1.1831 |
-0.8921 |
| H10 |
0.9270 |
1.1325 |
-1.2025 |
|
-1.2025 |
1.1763 |
0.8708 |
| H11 |
0.0522 |
0.2234 |
3.3634 |
|
3.3634 |
0.2257 |
0.0412 |
| H12 |
-0.8887 |
-0.9876 |
2.4827 |
|
2.4827 |
-1.0297 |
-0.8396 |
| H13 |
0.8807 |
-1.0419 |
2.4263 |
|
2.4263 |
-0.9978 |
0.9304 |
| H14 |
0.0522 |
0.2234 |
-3.3634 |
|
-3.3634 |
0.2257 |
0.0412 |
| H15 |
-0.8887 |
-0.9876 |
-2.4827 |
|
-2.4827 |
-1.0297 |
-0.8396 |
| H16 |
0.8807 |
-1.0419 |
-2.4263 |
|
-2.4263 |
-0.9978 |
0.9304 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4555 |
1.4555 |
2.4486 |
2.4486 |
1.0199 |
2.1401 |
2.0689 |
2.1401 |
2.0689 |
3.4016 |
2.7348 |
2.6845 |
3.4016 |
2.7348 |
2.6845 |
| C2 |
1.4555 |
| 2.4271 |
1.5219 |
3.7675 |
2.0290 |
1.1062 |
1.0971 |
2.7059 |
2.6535 |
2.1704 |
2.1685 |
2.1573 |
4.5866 |
4.0932 |
4.0536 |
| C3 |
1.4555 |
2.4271 |
| 3.7675 |
1.5219 |
2.0290 |
2.7059 |
2.6535 |
1.1062 |
1.0971 |
4.5866 |
4.0932 |
4.0536 |
2.1704 |
2.1685 |
2.1573 |
| C4 |
2.4486 |
1.5219 |
3.7675 |
| 4.8940 |
2.6326 |
2.1662 |
2.1541 |
4.1218 |
4.0510 |
1.0935 |
1.0958 |
1.0929 |
5.8409 |
5.0499 |
4.9942 |
| C5 |
2.4486 |
3.7675 |
1.5219 |
4.8940 |
| 2.6326 |
4.1218 |
4.0510 |
2.1662 |
2.1541 |
5.8409 |
5.0499 |
4.9942 |
1.0935 |
1.0958 |
1.0929 |
| H6 |
1.0199 |
2.0290 |
2.0290 |
2.6326 |
2.6326 |
| 2.4520 |
2.9181 |
2.4520 |
2.9181 |
3.6434 |
2.4862 |
2.9617 |
3.6434 |
2.4862 |
2.9617 |
| H7 |
2.1401 |
1.1062 |
2.7059 |
2.1662 |
4.1218 |
2.4520 |
| 1.7637 |
2.5126 |
3.0255 |
2.4955 |
2.5305 |
3.0735 |
4.8093 |
4.3450 |
4.6518 |
| H8 |
2.0689 |
1.0971 |
2.6535 |
2.1541 |
4.0510 |
2.9181 |
1.7637 |
| 3.0255 |
2.4050 |
2.5022 |
3.0709 |
2.4955 |
4.7370 |
4.6230 |
4.2306 |
| H9 |
2.1401 |
2.7059 |
1.1062 |
4.1218 |
2.1662 |
2.4520 |
2.5126 |
3.0255 |
| 1.7637 |
4.8093 |
4.3450 |
4.6518 |
2.4955 |
2.5305 |
3.0735 |
| H10 |
2.0689 |
2.6535 |
1.0971 |
4.0510 |
2.1541 |
2.9181 |
3.0255 |
2.4050 |
1.7637 |
| 4.7370 |
4.6230 |
4.2306 |
2.5022 |
3.0709 |
2.4955 |
| H11 |
3.4016 |
2.1704 |
4.5866 |
1.0935 |
5.8409 |
3.6434 |
2.4955 |
2.5022 |
4.8093 |
4.7370 |
| 1.7685 |
1.7792 |
6.7267 |
6.0439 |
5.9839 |
| H12 |
2.7348 |
2.1685 |
4.0932 |
1.0958 |
5.0499 |
2.4862 |
2.5305 |
3.0709 |
4.3450 |
4.6230 |
1.7685 |
| 1.7711 |
6.0439 |
4.9654 |
5.2184 |
| H13 |
2.6845 |
2.1573 |
4.0536 |
1.0929 |
4.9942 |
2.9617 |
3.0735 |
2.4955 |
4.6518 |
4.2306 |
1.7792 |
1.7711 |
| 5.9839 |
5.2184 |
4.8525 |
| H14 |
3.4016 |
4.5866 |
2.1704 |
5.8409 |
1.0935 |
3.6434 |
4.8093 |
4.7370 |
2.4955 |
2.5022 |
6.7267 |
6.0439 |
5.9839 |
| 1.7685 |
1.7792 |
| H15 |
2.7348 |
4.0932 |
2.1685 |
5.0499 |
1.0958 |
2.4862 |
4.3450 |
4.6230 |
2.5305 |
3.0709 |
6.0439 |
4.9654 |
5.2184 |
1.7685 |
| 1.7711 |
| H16 |
2.6845 |
4.0536 |
2.1573 |
4.9942 |
1.0929 |
2.9617 |
4.6518 |
4.2306 |
3.0735 |
2.4955 |
5.9839 |
5.2184 |
4.8525 |
1.7792 |
1.7711 |
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Maximum atom distance is 6.7267Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
110.630 |
|
N1 |
C3 |
C5 |
110.630 |
|
C2 |
N1 |
C3 |
112.980 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
112.611 |
|
N1 |
C2 |
H8 |
107.465 |
|
N1 |
C3 |
H9 |
112.611 |
|
N1 |
C3 |
H10 |
107.465 |
|
C2 |
N1 |
H6 |
108.832 |
|
C2 |
C4 |
H11 |
111.109 |
|
C2 |
C4 |
H12 |
110.819 |
|
C2 |
C4 |
H13 |
110.098 |
|
C3 |
N1 |
H6 |
108.832 |
|
C3 |
C5 |
H14 |
111.109 |
|
C3 |
C5 |
H15 |
110.819 |
|
C3 |
C5 |
H16 |
110.098 |
|
C4 |
C2 |
H7 |
110.023 |
|
C4 |
C2 |
H8 |
109.604 |
|
C5 |
C3 |
H8 |
150.844 |
|
C5 |
C3 |
H10 |
109.604 |
|
H7 |
C2 |
H8 |
106.356 |
|
H9 |
C3 |
H10 |
106.356 |
|
H11 |
C4 |
H12 |
107.758 |
|
H11 |
C4 |
H13 |
108.931 |
|
H12 |
C4 |
H13 |
108.032 |
|
H14 |
C5 |
H15 |
107.758 |
|
H14 |
C5 |
H16 |
108.931 |
|
H15 |
C5 |
H16 |
108.032 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.