|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
MP3=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0178 |
-0.2918 |
0.0000 |
|
0.0000 |
-0.2906 |
0.0320 |
| C2 |
0.0178 |
0.5195 |
1.2158 |
|
1.2158 |
0.5198 |
-0.0077 |
| C3 |
0.0178 |
0.5195 |
-1.2158 |
|
-1.2158 |
0.5198 |
-0.0077 |
| C4 |
0.0178 |
-0.3714 |
2.4569 |
|
2.4569 |
-0.3701 |
0.0359 |
| C5 |
0.0178 |
-0.3714 |
-2.4569 |
|
-2.4569 |
-0.3701 |
0.0359 |
| H6 |
-0.8336 |
-0.8579 |
0.0000 |
|
0.0000 |
-0.8977 |
-0.7906 |
| H7 |
-0.8380 |
1.2304 |
1.2604 |
|
1.2604 |
1.1879 |
-0.8972 |
| H8 |
0.9337 |
1.1373 |
1.2059 |
|
1.2059 |
1.1816 |
0.8769 |
| H9 |
-0.8380 |
1.2304 |
-1.2604 |
|
-1.2604 |
1.1879 |
-0.8972 |
| H10 |
0.9337 |
1.1373 |
-1.2059 |
|
-1.2059 |
1.1816 |
0.8769 |
| H11 |
0.0702 |
0.2316 |
3.3777 |
|
3.3777 |
0.2347 |
0.0588 |
| H12 |
-0.9025 |
-0.9794 |
2.5047 |
|
2.5047 |
-1.0224 |
-0.8535 |
| H13 |
0.8781 |
-1.0584 |
2.4304 |
|
2.4304 |
-1.0141 |
0.9289 |
| H14 |
0.0702 |
0.2316 |
-3.3777 |
|
-3.3777 |
0.2347 |
0.0588 |
| H15 |
-0.9025 |
-0.9794 |
-2.5047 |
|
-2.5047 |
-1.0224 |
-0.8535 |
| H16 |
0.8781 |
-1.0584 |
-2.4304 |
|
-2.4304 |
-1.0141 |
0.9289 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4616 |
1.4616 |
2.4582 |
2.4582 |
1.0224 |
2.1536 |
2.0821 |
2.1536 |
2.0821 |
3.4184 |
2.7556 |
2.6897 |
3.4184 |
2.7556 |
2.6897 |
| C2 |
1.4616 |
| 2.4315 |
1.5278 |
3.7792 |
2.0249 |
1.1134 |
1.1048 |
2.7146 |
2.6617 |
2.1817 |
2.1806 |
2.1692 |
4.6028 |
4.1153 |
4.0650 |
| C3 |
1.4616 |
2.4315 |
| 3.7792 |
1.5278 |
2.0249 |
2.7146 |
2.6617 |
1.1134 |
1.1048 |
4.6028 |
4.1153 |
4.0650 |
2.1817 |
2.1806 |
2.1692 |
| C4 |
2.4582 |
1.5278 |
3.7792 |
| 4.9139 |
2.6454 |
2.1748 |
2.1633 |
4.1372 |
4.0658 |
1.1019 |
1.1040 |
1.1013 |
5.8660 |
5.0828 |
5.0098 |
| C5 |
2.4582 |
3.7792 |
1.5278 |
4.9139 |
| 2.6454 |
4.1372 |
4.0658 |
2.1748 |
2.1633 |
5.8660 |
5.0828 |
5.0098 |
1.1019 |
1.1040 |
1.1013 |
| H6 |
1.0224 |
2.0249 |
2.0249 |
2.6454 |
2.6454 |
| 2.4391 |
2.9254 |
2.4391 |
2.9254 |
3.6623 |
2.5086 |
2.9794 |
3.6623 |
2.5086 |
2.9794 |
| H7 |
2.1536 |
1.1134 |
2.7146 |
2.1748 |
4.1372 |
2.4391 |
| 1.7749 |
2.5208 |
3.0381 |
2.5111 |
2.5369 |
3.0907 |
4.8306 |
4.3661 |
4.6696 |
| H8 |
2.0821 |
1.1048 |
2.6617 |
2.1633 |
4.0658 |
2.9254 |
1.7749 |
| 3.0381 |
2.4118 |
2.5065 |
3.0885 |
2.5146 |
4.7513 |
4.6498 |
4.2481 |
| H9 |
2.1536 |
2.7146 |
1.1134 |
4.1372 |
2.1748 |
2.4391 |
2.5208 |
3.0381 |
| 1.7749 |
4.8306 |
4.3661 |
4.6696 |
2.5111 |
2.5369 |
3.0907 |
| H10 |
2.0821 |
2.6617 |
1.1048 |
4.0658 |
2.1633 |
2.9254 |
3.0381 |
2.4118 |
1.7749 |
| 4.7513 |
4.6498 |
4.2481 |
2.5065 |
3.0885 |
2.5146 |
| H11 |
3.4184 |
2.1817 |
4.6028 |
1.1019 |
5.8660 |
3.6623 |
2.5111 |
2.5065 |
4.8306 |
4.7513 |
| 1.7818 |
1.7928 |
6.7554 |
6.0840 |
6.0042 |
| H12 |
2.7556 |
2.1806 |
4.1153 |
1.1040 |
5.0828 |
2.5086 |
2.5369 |
3.0885 |
4.3661 |
4.6498 |
1.7818 |
| 1.7840 |
6.0840 |
5.0094 |
5.2471 |
| H13 |
2.6897 |
2.1692 |
4.0650 |
1.1013 |
5.0098 |
2.9794 |
3.0907 |
2.5146 |
4.6696 |
4.2481 |
1.7928 |
1.7840 |
| 6.0042 |
5.2471 |
4.8608 |
| H14 |
3.4184 |
4.6028 |
2.1817 |
5.8660 |
1.1019 |
3.6623 |
4.8306 |
4.7513 |
2.5111 |
2.5065 |
6.7554 |
6.0840 |
6.0042 |
| 1.7818 |
1.7928 |
| H15 |
2.7556 |
4.1153 |
2.1806 |
5.0828 |
1.1040 |
2.5086 |
4.3661 |
4.6498 |
2.5369 |
3.0885 |
6.0840 |
5.0094 |
5.2471 |
1.7818 |
| 1.7840 |
| H16 |
2.6897 |
4.0650 |
2.1692 |
5.0098 |
1.1013 |
2.9794 |
4.6696 |
4.2481 |
3.0907 |
2.5146 |
6.0042 |
5.2471 |
4.8608 |
1.7928 |
1.7840 |
|
Maximum atom distance is 6.7554Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
110.612 |
|
N1 |
C3 |
C5 |
110.612 |
|
C2 |
N1 |
C3 |
112.564 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
112.815 |
|
N1 |
C2 |
H8 |
107.635 |
|
N1 |
C3 |
H9 |
112.815 |
|
N1 |
C3 |
H10 |
107.635 |
|
C2 |
N1 |
H6 |
107.899 |
|
C2 |
C4 |
H11 |
111.088 |
|
C2 |
C4 |
H12 |
110.872 |
|
C2 |
C4 |
H13 |
110.130 |
|
C3 |
N1 |
H6 |
107.899 |
|
C3 |
C5 |
H14 |
111.088 |
|
C3 |
C5 |
H15 |
110.872 |
|
C3 |
C5 |
H16 |
110.130 |
|
C4 |
C2 |
H7 |
109.861 |
|
C4 |
C2 |
H8 |
109.469 |
|
C5 |
C3 |
H8 |
150.978 |
|
C5 |
C3 |
H10 |
109.469 |
|
H7 |
C2 |
H8 |
106.294 |
|
H9 |
C3 |
H10 |
106.294 |
|
H11 |
C4 |
H12 |
107.750 |
|
H11 |
C4 |
H13 |
108.923 |
|
H12 |
C4 |
H13 |
107.981 |
|
H14 |
C5 |
H15 |
107.750 |
|
H14 |
C5 |
H16 |
108.923 |
|
H15 |
C5 |
H16 |
107.981 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.