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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0339 |
-0.2731 |
0.0000 |
|
0.0000 |
-0.2715 |
0.0445 |
| C2 |
0.0139 |
0.5157 |
1.2122 |
|
1.2122 |
0.5158 |
-0.0062 |
| C3 |
0.0139 |
0.5157 |
-1.2122 |
|
-1.2122 |
0.5158 |
-0.0062 |
| C4 |
0.0139 |
-0.3718 |
2.4425 |
|
2.4425 |
-0.3710 |
0.0283 |
| C5 |
0.0139 |
-0.3718 |
-2.4425 |
|
-2.4425 |
-0.3710 |
0.0283 |
| H6 |
-0.7427 |
-0.8997 |
0.0000 |
|
0.0000 |
-0.9279 |
-0.7071 |
| H7 |
-0.8453 |
1.1889 |
1.2474 |
|
1.2474 |
1.1551 |
-0.8909 |
| H8 |
0.8979 |
1.1433 |
1.2168 |
|
1.2168 |
1.1774 |
0.8528 |
| H9 |
-0.8453 |
1.1889 |
-1.2474 |
|
-1.2474 |
1.1551 |
-0.8909 |
| H10 |
0.8979 |
1.1433 |
-1.2168 |
|
-1.2168 |
1.1774 |
0.8528 |
| H11 |
0.0188 |
0.2266 |
3.3454 |
|
3.3454 |
0.2271 |
0.0100 |
| H12 |
-0.8693 |
-1.0015 |
2.4693 |
|
2.4693 |
-1.0345 |
-0.8297 |
| H13 |
0.8841 |
-1.0148 |
2.4488 |
|
2.4488 |
-0.9797 |
0.9229 |
| H14 |
0.0188 |
0.2266 |
-3.3454 |
|
-3.3454 |
0.2271 |
0.0100 |
| H15 |
-0.8693 |
-1.0015 |
-2.4693 |
|
-2.4693 |
-1.0345 |
-0.8297 |
| H16 |
0.8841 |
-1.0148 |
-2.4488 |
|
-2.4488 |
-0.9797 |
0.9229 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4464 |
1.4464 |
2.4446 |
2.4446 |
0.9979 |
2.1134 |
2.0575 |
2.1134 |
2.0575 |
3.3825 |
2.7284 |
2.6962 |
3.3825 |
2.7284 |
2.6962 |
| C2 |
1.4464 |
| 2.4245 |
1.5170 |
3.7609 |
2.0113 |
1.0921 |
1.0842 |
2.6910 |
2.6600 |
2.1526 |
2.1592 |
2.1515 |
4.5668 |
4.0787 |
4.0624 |
| C3 |
1.4464 |
2.4245 |
| 3.7609 |
1.5170 |
2.0113 |
2.6910 |
2.6600 |
1.0921 |
1.0842 |
4.5668 |
4.0787 |
4.0624 |
2.1526 |
2.1592 |
2.1515 |
| C4 |
2.4446 |
1.5170 |
3.7609 |
| 4.8850 |
2.6109 |
2.1452 |
2.1400 |
4.0975 |
4.0580 |
1.0832 |
1.0850 |
1.0820 |
5.8187 |
5.0302 |
5.0095 |
| C5 |
2.4446 |
3.7609 |
1.5170 |
4.8850 |
| 2.6109 |
4.0975 |
4.0580 |
2.1452 |
2.1400 |
5.8187 |
5.0302 |
5.0095 |
1.0832 |
1.0850 |
1.0820 |
| H6 |
0.9979 |
2.0113 |
2.0113 |
2.6109 |
2.6109 |
| 2.4349 |
2.8890 |
2.4349 |
2.8890 |
3.6111 |
2.4747 |
2.9421 |
3.6111 |
2.4747 |
2.9421 |
| H7 |
2.1134 |
1.0921 |
2.6910 |
2.1452 |
4.0975 |
2.4349 |
| 1.7441 |
2.4949 |
3.0188 |
2.4645 |
2.5083 |
3.0480 |
4.7714 |
4.3142 |
4.6378 |
| H8 |
2.0575 |
1.0842 |
2.6600 |
2.1400 |
4.0580 |
2.8890 |
1.7441 |
| 3.0188 |
2.4336 |
2.4787 |
3.0483 |
2.4851 |
4.7357 |
4.6164 |
4.2537 |
| H9 |
2.1134 |
2.6910 |
1.0921 |
4.0975 |
2.1452 |
2.4349 |
2.4949 |
3.0188 |
| 1.7441 |
4.7714 |
4.3142 |
4.6378 |
2.4645 |
2.5083 |
3.0480 |
| H10 |
2.0575 |
2.6600 |
1.0842 |
4.0580 |
2.1400 |
2.8890 |
3.0188 |
2.4336 |
1.7441 |
| 4.7357 |
4.6164 |
4.2537 |
2.4787 |
3.0483 |
2.4851 |
| H11 |
3.3825 |
2.1526 |
4.5668 |
1.0832 |
5.8187 |
3.6111 |
2.4645 |
2.4787 |
4.7714 |
4.7357 |
| 1.7505 |
1.7589 |
6.6907 |
6.0090 |
5.9885 |
| H12 |
2.7284 |
2.1592 |
4.0787 |
1.0850 |
5.0302 |
2.4747 |
2.5083 |
3.0483 |
4.3142 |
4.6164 |
1.7505 |
| 1.7535 |
6.0090 |
4.9387 |
5.2214 |
| H13 |
2.6962 |
2.1515 |
4.0624 |
1.0820 |
5.0095 |
2.9421 |
3.0480 |
2.4851 |
4.6378 |
4.2537 |
1.7589 |
1.7535 |
| 5.9885 |
5.2214 |
4.8976 |
| H14 |
3.3825 |
4.5668 |
2.1526 |
5.8187 |
1.0832 |
3.6111 |
4.7714 |
4.7357 |
2.4645 |
2.4787 |
6.6907 |
6.0090 |
5.9885 |
| 1.7505 |
1.7589 |
| H15 |
2.7284 |
4.0787 |
2.1592 |
5.0302 |
1.0850 |
2.4747 |
4.3142 |
4.6164 |
2.5083 |
3.0483 |
6.0090 |
4.9387 |
5.2214 |
1.7505 |
| 1.7535 |
| H16 |
2.6962 |
4.0624 |
2.1515 |
5.0095 |
1.0820 |
2.9421 |
4.6378 |
4.2537 |
3.0480 |
2.4851 |
5.9885 |
5.2214 |
4.8976 |
1.7589 |
1.7535 |
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Maximum atom distance is 6.6907Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
111.141 |
|
N1 |
C3 |
C5 |
111.141 |
|
C2 |
N1 |
C3 |
113.882 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
111.965 |
|
N1 |
C2 |
H8 |
107.934 |
|
N1 |
C3 |
H9 |
111.965 |
|
N1 |
C3 |
H10 |
107.934 |
|
C2 |
N1 |
H6 |
109.372 |
|
C2 |
C4 |
H11 |
110.659 |
|
C2 |
C4 |
H12 |
111.078 |
|
C2 |
C4 |
H13 |
110.633 |
|
C3 |
N1 |
H6 |
109.372 |
|
C3 |
C5 |
H14 |
110.659 |
|
C3 |
C5 |
H15 |
111.078 |
|
C3 |
C5 |
H16 |
110.633 |
|
C4 |
C2 |
H7 |
109.543 |
|
C4 |
C2 |
H8 |
109.591 |
|
C5 |
C3 |
H8 |
151.476 |
|
C5 |
C3 |
H10 |
109.591 |
|
H7 |
C2 |
H8 |
106.530 |
|
H9 |
C3 |
H10 |
106.530 |
|
H11 |
C4 |
H12 |
107.678 |
|
H11 |
C4 |
H13 |
108.649 |
|
H12 |
C4 |
H13 |
108.037 |
|
H14 |
C5 |
H15 |
107.678 |
|
H14 |
C5 |
H16 |
108.649 |
|
H15 |
C5 |
H16 |
108.037 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.