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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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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
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0175 |
-0.2948 |
0.0000 |
|
0.0131 |
-0.2945 |
0.0175 |
| C2 |
0.0175 |
0.5246 |
1.2297 |
|
1.2052 |
0.5788 |
0.0175 |
| C3 |
0.0175 |
0.5246 |
-1.2297 |
|
-1.2518 |
0.4694 |
0.0175 |
| C4 |
0.0175 |
-0.3740 |
2.4866 |
|
2.5008 |
-0.2631 |
0.0175 |
| C5 |
0.0175 |
-0.3740 |
-2.4866 |
|
-2.4675 |
-0.4842 |
0.0175 |
| H6 |
-0.8266 |
-0.8780 |
0.0000 |
|
0.0390 |
-0.8772 |
-0.8266 |
| H7 |
-0.8410 |
1.2353 |
1.2724 |
|
1.2163 |
1.2907 |
-0.8410 |
| H8 |
0.9359 |
1.1411 |
1.2206 |
|
1.1686 |
1.1942 |
0.9359 |
| H9 |
-0.8410 |
1.2353 |
-1.2724 |
|
-1.3261 |
1.1775 |
-0.8410 |
| H10 |
0.9359 |
1.1411 |
-1.2206 |
|
-1.2701 |
1.0857 |
0.9359 |
| H11 |
0.0457 |
0.2367 |
3.4067 |
|
3.3928 |
0.3880 |
0.0457 |
| H12 |
-0.8928 |
-1.0014 |
2.5261 |
|
2.5682 |
-0.8881 |
-0.8928 |
| H13 |
0.8940 |
-1.0441 |
2.4781 |
|
2.5221 |
-0.9329 |
0.8940 |
| H14 |
0.0457 |
0.2367 |
-3.4067 |
|
-3.4139 |
0.0850 |
0.0457 |
| H15 |
-0.8928 |
-1.0014 |
-2.5261 |
|
-2.4791 |
-1.1128 |
-0.8928 |
| H16 |
0.8940 |
-1.0441 |
-2.4781 |
|
-2.4293 |
-1.1533 |
0.8940 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4777 |
1.4777 |
2.4879 |
2.4879 |
1.0260 |
2.1674 |
2.0964 |
2.1674 |
2.0964 |
3.4481 |
2.7765 |
2.7333 |
3.4481 |
2.7765 |
2.7333 |
| C2 |
1.4777 |
| 2.4595 |
1.5451 |
3.8234 |
2.0475 |
1.1153 |
1.1061 |
2.7392 |
2.6884 |
2.1961 |
2.1996 |
2.1881 |
4.6455 |
4.1550 |
4.1204 |
| C3 |
1.4777 |
2.4595 |
| 3.8234 |
1.5451 |
2.0475 |
2.7392 |
2.6884 |
1.1153 |
1.1061 |
4.6455 |
4.1550 |
4.1204 |
2.1961 |
2.1996 |
2.1881 |
| C4 |
2.4879 |
1.5451 |
3.8234 |
| 4.9732 |
2.6739 |
2.1911 |
2.1776 |
4.1782 |
4.1088 |
1.1047 |
1.1063 |
1.1033 |
5.9250 |
5.1332 |
5.0859 |
| C5 |
2.4879 |
3.8234 |
1.5451 |
4.9732 |
| 2.6739 |
4.1782 |
4.1088 |
2.1911 |
2.1776 |
5.9250 |
5.1332 |
5.0859 |
1.1047 |
1.1063 |
1.1033 |
| H6 |
1.0260 |
2.0475 |
2.0475 |
2.6739 |
2.6739 |
| 2.4669 |
2.9450 |
2.4669 |
2.9450 |
3.6891 |
2.5300 |
3.0215 |
3.6891 |
2.5300 |
3.0215 |
| H7 |
2.1674 |
1.1153 |
2.7392 |
2.1911 |
4.1782 |
2.4669 |
| 1.7801 |
2.5449 |
3.0629 |
2.5176 |
2.5646 |
3.1080 |
4.8660 |
4.4085 |
4.7194 |
| H8 |
2.0964 |
1.1061 |
2.6884 |
2.1776 |
4.1088 |
2.9450 |
1.7801 |
| 3.0629 |
2.4412 |
2.5278 |
3.1046 |
2.5216 |
4.7982 |
4.6874 |
4.2962 |
| H9 |
2.1674 |
2.7392 |
1.1153 |
4.1782 |
2.1911 |
2.4669 |
2.5449 |
3.0629 |
| 1.7801 |
4.8660 |
4.4085 |
4.7194 |
2.5176 |
2.5646 |
3.1080 |
| H10 |
2.0964 |
2.6884 |
1.1061 |
4.1088 |
2.1776 |
2.9450 |
3.0629 |
2.4412 |
1.7801 |
| 4.7982 |
4.6874 |
4.2962 |
2.5278 |
3.1046 |
2.5216 |
| H11 |
3.4481 |
2.1961 |
4.6455 |
1.1047 |
5.9250 |
3.6891 |
2.5176 |
2.5278 |
4.8660 |
4.7982 |
| 1.7858 |
1.7951 |
6.8135 |
6.1329 |
6.0821 |
| H12 |
2.7765 |
2.1996 |
4.1550 |
1.1063 |
5.1332 |
2.5300 |
2.5646 |
3.1046 |
4.4085 |
4.6874 |
1.7858 |
| 1.7879 |
6.1329 |
5.0522 |
5.3139 |
| H13 |
2.7333 |
2.1881 |
4.1204 |
1.1033 |
5.0859 |
3.0215 |
3.1080 |
2.5216 |
4.7194 |
4.2962 |
1.7951 |
1.7879 |
| 6.0821 |
5.3139 |
4.9563 |
| H14 |
3.4481 |
4.6455 |
2.1961 |
5.9250 |
1.1047 |
3.6891 |
4.8660 |
4.7982 |
2.5176 |
2.5278 |
6.8135 |
6.1329 |
6.0821 |
| 1.7858 |
1.7951 |
| H15 |
2.7765 |
4.1550 |
2.1996 |
5.1332 |
1.1063 |
2.5300 |
4.4085 |
4.6874 |
2.5646 |
3.1046 |
6.1329 |
5.0522 |
5.3139 |
1.7858 |
| 1.7879 |
| H16 |
2.7333 |
4.1204 |
2.1881 |
5.0859 |
1.1033 |
3.0215 |
4.7194 |
4.2962 |
3.1080 |
2.5216 |
6.0821 |
5.3139 |
4.9563 |
1.7951 |
1.7879 |
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Maximum atom distance is 6.8135Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
110.759 |
|
N1 |
C3 |
C5 |
110.759 |
|
C2 |
N1 |
C3 |
112.644 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
112.658 |
|
N1 |
C2 |
H8 |
107.588 |
|
N1 |
C3 |
H9 |
112.658 |
|
N1 |
C3 |
H10 |
107.588 |
|
C2 |
N1 |
H6 |
108.373 |
|
C2 |
C4 |
H11 |
110.855 |
|
C2 |
C4 |
H12 |
111.032 |
|
C2 |
C4 |
H13 |
110.304 |
|
C3 |
N1 |
H6 |
108.373 |
|
C3 |
C5 |
H14 |
110.855 |
|
C3 |
C5 |
H15 |
111.032 |
|
C3 |
C5 |
H16 |
110.304 |
|
C4 |
C2 |
H7 |
109.843 |
|
C4 |
C2 |
H8 |
109.322 |
|
C5 |
C3 |
H8 |
151.022 |
|
C5 |
C3 |
H10 |
109.322 |
|
H7 |
C2 |
H8 |
106.513 |
|
H9 |
C3 |
H10 |
106.513 |
|
H11 |
C4 |
H12 |
107.745 |
|
H11 |
C4 |
H13 |
108.778 |
|
H12 |
C4 |
H13 |
108.028 |
|
H14 |
C5 |
H15 |
107.745 |
|
H14 |
C5 |
H16 |
108.778 |
|
H15 |
C5 |
H16 |
108.028 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.