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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
B3PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0170 |
-0.2786 |
0.0000 |
|
0.0134 |
-0.2783 |
0.0170 |
C2 |
0.0170 |
0.5161 |
1.2162 |
|
1.1898 |
0.5742 |
0.0170 |
C3 |
0.0170 |
0.5161 |
-1.2162 |
|
-1.2396 |
0.4568 |
0.0170 |
C4 |
0.0170 |
-0.3721 |
2.4517 |
|
2.4668 |
-0.2533 |
0.0170 |
C5 |
0.0170 |
-0.3721 |
-2.4517 |
|
-2.4309 |
-0.4899 |
0.0170 |
H6 |
-0.7951 |
-0.8887 |
0.0000 |
|
0.0429 |
-0.8876 |
-0.7951 |
H7 |
-0.8327 |
1.2253 |
1.2664 |
|
1.2058 |
1.2849 |
-0.8327 |
H8 |
0.9251 |
1.1341 |
1.2090 |
|
1.1529 |
1.1911 |
0.9251 |
H9 |
-0.8327 |
1.2253 |
-1.2664 |
|
-1.3241 |
1.1627 |
-0.8327 |
H10 |
0.9251 |
1.1341 |
-1.2090 |
|
-1.2623 |
1.0744 |
0.9251 |
H11 |
0.0607 |
0.2282 |
3.3655 |
|
3.3505 |
0.3904 |
0.0607 |
H12 |
-0.8931 |
-0.9816 |
2.5003 |
|
2.5448 |
-0.8598 |
-0.8931 |
H13 |
0.8748 |
-1.0505 |
2.4363 |
|
2.4842 |
-0.9317 |
0.8748 |
H14 |
0.0607 |
0.2282 |
-3.3655 |
|
-3.3726 |
0.0655 |
0.0607 |
H15 |
-0.8931 |
-0.9816 |
-2.5003 |
|
-2.4500 |
-1.1011 |
-0.8931 |
H16 |
0.8748 |
-1.0505 |
-2.4363 |
|
-2.3828 |
-1.1669 |
0.8748 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
N1 |
|
1.4528 |
1.4528 |
2.4535 |
2.4535 |
1.0157 |
2.1418 |
2.0694 |
2.1418 |
2.0694 |
3.4037 |
2.7521 |
2.6958 |
3.4037 |
2.7521 |
2.6958 |
C2 |
1.4528 |
| 2.4323 |
1.5216 |
3.7739 |
2.0278 |
1.1079 |
1.0985 |
2.7181 |
2.6623 |
2.1690 |
2.1726 |
2.1630 |
4.5909 |
4.1090 |
4.0658 |
C3 |
1.4528 |
2.4323 |
| 3.7739 |
1.5216 |
2.0278 |
2.7181 |
2.6623 |
1.1079 |
1.0985 |
4.5909 |
4.1090 |
4.0658 |
2.1690 |
2.1726 |
2.1630 |
C4 |
2.4535 |
1.5216 |
3.7739 |
| 4.9035 |
2.6339 |
2.1629 |
2.1535 |
4.1350 |
4.0613 |
1.0942 |
1.0964 |
1.0938 |
5.8483 |
5.0717 |
5.0089 |
C5 |
2.4535 |
3.7739 |
1.5216 |
4.9035 |
| 2.6339 |
4.1350 |
4.0613 |
2.1629 |
2.1535 |
5.8483 |
5.0717 |
5.0089 |
1.0942 |
1.0964 |
1.0938 |
H6 |
1.0157 |
2.0278 |
2.0278 |
2.6339 |
2.6339 |
| 2.4645 |
2.9176 |
2.4645 |
2.9176 |
3.6478 |
2.5040 |
2.9581 |
3.6478 |
2.5040 |
2.9581 |
H7 |
2.1418 |
1.1079 |
2.7181 |
2.1629 |
4.1350 |
2.4645 |
| 1.7611 |
2.5329 |
3.0374 |
2.4896 |
2.5291 |
3.0762 |
4.8215 |
4.3660 |
4.6696 |
H8 |
2.0694 |
1.0985 |
2.6623 |
2.1535 |
4.0613 |
2.9176 |
1.7611 |
| 3.0374 |
2.4180 |
2.4937 |
3.0740 |
2.5063 |
4.7428 |
4.6412 |
4.2501 |
H9 |
2.1418 |
2.7181 |
1.1079 |
4.1350 |
2.1629 |
2.4645 |
2.5329 |
3.0374 |
| 1.7611 |
4.8215 |
4.3660 |
4.6696 |
2.4896 |
2.5291 |
3.0762 |
H10 |
2.0694 |
2.6623 |
1.0985 |
4.0613 |
2.1535 |
2.9176 |
3.0374 |
2.4180 |
1.7611 |
| 4.7428 |
4.6412 |
4.2501 |
2.4937 |
3.0740 |
2.5063 |
H11 |
3.4037 |
2.1690 |
4.5909 |
1.0942 |
5.8483 |
3.6478 |
2.4896 |
2.4937 |
4.8215 |
4.7428 |
| 1.7669 |
1.7780 |
6.7310 |
6.0647 |
5.9965 |
H12 |
2.7521 |
2.1726 |
4.1090 |
1.0964 |
5.0717 |
2.5040 |
2.5291 |
3.0740 |
4.3660 |
4.6412 |
1.7669 |
| 1.7704 |
6.0647 |
5.0007 |
5.2441 |
H13 |
2.6958 |
2.1630 |
4.0658 |
1.0938 |
5.0089 |
2.9581 |
3.0762 |
2.5063 |
4.6696 |
4.2501 |
1.7780 |
1.7704 |
| 5.9965 |
5.2441 |
4.8726 |
H14 |
3.4037 |
4.5909 |
2.1690 |
5.8483 |
1.0942 |
3.6478 |
4.8215 |
4.7428 |
2.4896 |
2.4937 |
6.7310 |
6.0647 |
5.9965 |
| 1.7669 |
1.7780 |
H15 |
2.7521 |
4.1090 |
2.1726 |
5.0717 |
1.0964 |
2.5040 |
4.3660 |
4.6412 |
2.5291 |
3.0740 |
6.0647 |
5.0007 |
5.2441 |
1.7669 |
| 1.7704 |
H16 |
2.6958 |
4.0658 |
2.1630 |
5.0089 |
1.0938 |
2.9581 |
4.6696 |
4.2501 |
3.0762 |
2.5063 |
5.9965 |
5.2441 |
4.8726 |
1.7780 |
1.7704 |
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Maximum atom distance is 6.7310Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C4 |
111.128 |
|
N1 |
C3 |
C5 |
111.128 |
C2 |
N1 |
C3 |
113.673 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
112.840 |
|
N1 |
C2 |
H8 |
107.596 |
N1 |
C3 |
H9 |
112.840 |
|
N1 |
C3 |
H10 |
107.596 |
C2 |
N1 |
H6 |
109.181 |
|
C2 |
C4 |
H11 |
110.972 |
C2 |
C4 |
H12 |
111.129 |
|
C2 |
C4 |
H13 |
110.523 |
C3 |
N1 |
H6 |
109.181 |
|
C3 |
C5 |
H14 |
110.972 |
C3 |
C5 |
H15 |
111.129 |
|
C3 |
C5 |
H16 |
110.523 |
C4 |
C2 |
H7 |
109.680 |
|
C4 |
C2 |
H8 |
109.491 |
C5 |
C3 |
H8 |
151.062 |
|
C5 |
C3 |
H10 |
109.491 |
H7 |
C2 |
H8 |
105.914 |
|
H9 |
C3 |
H10 |
105.914 |
H11 |
C4 |
H12 |
107.525 |
|
H11 |
C4 |
H13 |
108.708 |
H12 |
C4 |
H13 |
107.864 |
|
H14 |
C5 |
H15 |
107.525 |
H14 |
C5 |
H16 |
108.708 |
|
H15 |
C5 |
H16 |
107.864 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.