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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/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0170 |
-0.2690 |
0.0000 |
|
0.0136 |
-0.2686 |
0.0170 |
| C2 |
0.0170 |
0.5183 |
1.2179 |
|
1.1901 |
0.5792 |
0.0170 |
| C3 |
0.0170 |
0.5183 |
-1.2179 |
|
-1.2425 |
0.4561 |
0.0170 |
| C4 |
0.0170 |
-0.3762 |
2.4492 |
|
2.4651 |
-0.2519 |
0.0170 |
| C5 |
0.0170 |
-0.3762 |
-2.4492 |
|
-2.4270 |
-0.4996 |
0.0170 |
| H6 |
-0.7750 |
-0.8813 |
0.0000 |
|
0.0446 |
-0.8802 |
-0.7750 |
| H7 |
-0.8332 |
1.2071 |
1.2653 |
|
1.2026 |
1.2695 |
-0.8332 |
| H8 |
0.9132 |
1.1332 |
1.2194 |
|
1.1605 |
1.1934 |
0.9132 |
| H9 |
-0.8332 |
1.2071 |
-1.2653 |
|
-1.3247 |
1.1416 |
-0.8332 |
| H10 |
0.9132 |
1.1332 |
-1.2194 |
|
-1.2751 |
1.0702 |
0.9132 |
| H11 |
0.0516 |
0.2174 |
3.3580 |
|
3.3427 |
0.3869 |
0.0516 |
| H12 |
-0.8818 |
-0.9877 |
2.4878 |
|
2.5346 |
-0.8607 |
-0.8818 |
| H13 |
0.8746 |
-1.0403 |
2.4348 |
|
2.4843 |
-0.9159 |
0.8746 |
| H14 |
0.0516 |
0.2174 |
-3.3580 |
|
-3.3647 |
0.0474 |
0.0516 |
| H15 |
-0.8818 |
-0.9877 |
-2.4878 |
|
-2.4347 |
-1.1122 |
-0.8818 |
| H16 |
0.8746 |
-1.0403 |
-2.4348 |
|
-2.3791 |
-1.1621 |
0.8746 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4502 |
1.4502 |
2.4515 |
2.4515 |
1.0011 |
2.1219 |
2.0631 |
2.1219 |
2.0631 |
3.3932 |
2.7411 |
2.6943 |
3.3932 |
2.7411 |
2.6943 |
| C2 |
1.4502 |
| 2.4357 |
1.5219 |
3.7746 |
2.0173 |
1.0953 |
1.0869 |
2.7135 |
2.6686 |
2.1614 |
2.1653 |
2.1554 |
4.5859 |
4.0998 |
4.0629 |
| C3 |
1.4502 |
2.4357 |
| 3.7746 |
1.5219 |
2.0173 |
2.7135 |
2.6686 |
1.0953 |
1.0869 |
4.5859 |
4.0998 |
4.0629 |
2.1614 |
2.1653 |
2.1554 |
| C4 |
2.4515 |
1.5219 |
3.7746 |
| 4.8983 |
2.6231 |
2.1521 |
2.1434 |
4.1264 |
4.0670 |
1.0861 |
1.0877 |
1.0848 |
5.8375 |
5.0552 |
5.0030 |
| C5 |
2.4515 |
3.7746 |
1.5219 |
4.8983 |
| 2.6231 |
4.1264 |
4.0670 |
2.1521 |
2.1434 |
5.8375 |
5.0552 |
5.0030 |
1.0861 |
1.0877 |
1.0848 |
| H6 |
1.0011 |
2.0173 |
2.0173 |
2.6231 |
2.6231 |
| 2.4425 |
2.8975 |
2.4425 |
2.8975 |
3.6285 |
2.4924 |
2.9453 |
3.6285 |
2.4924 |
2.9453 |
| H7 |
2.1219 |
1.0953 |
2.7135 |
2.1521 |
4.1264 |
2.4425 |
| 1.7486 |
2.5305 |
3.0379 |
2.4783 |
2.5128 |
3.0555 |
4.8101 |
4.3480 |
4.6539 |
| H8 |
2.0631 |
1.0869 |
2.6686 |
2.1434 |
4.0670 |
2.8975 |
1.7486 |
| 3.0379 |
2.4388 |
2.4809 |
3.0544 |
2.4906 |
4.7469 |
4.6329 |
4.2520 |
| H9 |
2.1219 |
2.7135 |
1.0953 |
4.1264 |
2.1521 |
2.4425 |
2.5305 |
3.0379 |
| 1.7486 |
4.8101 |
4.3480 |
4.6539 |
2.4783 |
2.5128 |
3.0555 |
| H10 |
2.0631 |
2.6686 |
1.0869 |
4.0670 |
2.1434 |
2.8975 |
3.0379 |
2.4388 |
1.7486 |
| 4.7469 |
4.6329 |
4.2520 |
2.4809 |
3.0544 |
2.4906 |
| H11 |
3.3932 |
2.1614 |
4.5859 |
1.0861 |
5.8375 |
3.6285 |
2.4783 |
2.4809 |
4.8101 |
4.7469 |
| 1.7552 |
1.7639 |
6.7160 |
6.0413 |
5.9847 |
| H12 |
2.7411 |
2.1653 |
4.0998 |
1.0877 |
5.0552 |
2.4924 |
2.5128 |
3.0544 |
4.3480 |
4.6329 |
1.7552 |
| 1.7580 |
6.0413 |
4.9756 |
5.2269 |
| H13 |
2.6943 |
2.1554 |
4.0629 |
1.0848 |
5.0030 |
2.9453 |
3.0555 |
2.4906 |
4.6539 |
4.2520 |
1.7639 |
1.7580 |
| 5.9847 |
5.2269 |
4.8697 |
| H14 |
3.3932 |
4.5859 |
2.1614 |
5.8375 |
1.0861 |
3.6285 |
4.8101 |
4.7469 |
2.4783 |
2.4809 |
6.7160 |
6.0413 |
5.9847 |
| 1.7552 |
1.7639 |
| H15 |
2.7411 |
4.0998 |
2.1653 |
5.0552 |
1.0877 |
2.4924 |
4.3480 |
4.6329 |
2.5128 |
3.0544 |
6.0413 |
4.9756 |
5.2269 |
1.7552 |
| 1.7580 |
| H16 |
2.6943 |
4.0629 |
2.1554 |
5.0030 |
1.0848 |
2.9453 |
4.6539 |
4.2520 |
3.0555 |
2.4906 |
5.9847 |
5.2269 |
4.8697 |
1.7639 |
1.7580 |
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Maximum atom distance is 6.7160Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
111.122 |
|
N1 |
C3 |
C5 |
111.122 |
|
C2 |
N1 |
C3 |
114.240 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
112.196 |
|
N1 |
C2 |
H8 |
107.959 |
|
N1 |
C3 |
H9 |
112.196 |
|
N1 |
C3 |
H10 |
107.959 |
|
C2 |
N1 |
H6 |
109.395 |
|
C2 |
C4 |
H11 |
110.837 |
|
C2 |
C4 |
H12 |
111.049 |
|
C2 |
C4 |
H13 |
110.435 |
|
C3 |
N1 |
H6 |
109.395 |
|
C3 |
C5 |
H14 |
110.837 |
|
C3 |
C5 |
H15 |
111.049 |
|
C3 |
C5 |
H16 |
110.435 |
|
C4 |
C2 |
H7 |
109.550 |
|
C4 |
C2 |
H8 |
109.354 |
|
C5 |
C3 |
H8 |
150.966 |
|
C5 |
C3 |
H10 |
109.354 |
|
H7 |
C2 |
H8 |
106.510 |
|
H9 |
C3 |
H10 |
106.510 |
|
H11 |
C4 |
H12 |
107.690 |
|
H11 |
C4 |
H13 |
108.693 |
|
H12 |
C4 |
H13 |
108.032 |
|
H14 |
C5 |
H15 |
107.690 |
|
H14 |
C5 |
H16 |
108.693 |
|
H15 |
C5 |
H16 |
108.032 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.