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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
B1B95/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0168 |
-0.2760 |
0.0000 |
|
0.0135 |
-0.2756 |
0.0168 |
C2 |
0.0168 |
0.5150 |
1.2117 |
|
1.1851 |
0.5737 |
0.0168 |
C3 |
0.0168 |
0.5150 |
-1.2117 |
|
-1.2355 |
0.4551 |
0.0168 |
C4 |
0.0168 |
-0.3705 |
2.4382 |
|
2.4534 |
-0.2508 |
0.0168 |
C5 |
0.0168 |
-0.3705 |
-2.4382 |
|
-2.4172 |
-0.4893 |
0.0168 |
H6 |
-0.7810 |
-0.8971 |
0.0000 |
|
0.0439 |
-0.8960 |
-0.7810 |
H7 |
-0.8307 |
1.2160 |
1.2578 |
|
1.1968 |
1.2760 |
-0.8307 |
H8 |
0.9186 |
1.1299 |
1.2036 |
|
1.1469 |
1.1874 |
0.9186 |
H9 |
-0.8307 |
1.2160 |
-1.2578 |
|
-1.3157 |
1.1530 |
-0.8307 |
H10 |
0.9186 |
1.1299 |
-1.2036 |
|
-1.2574 |
1.0697 |
0.9186 |
H11 |
0.0566 |
0.2227 |
3.3494 |
|
3.3345 |
0.3862 |
0.0566 |
H12 |
-0.8866 |
-0.9791 |
2.4802 |
|
2.5251 |
-0.8566 |
-0.8866 |
H13 |
0.8721 |
-1.0420 |
2.4211 |
|
2.4692 |
-0.9223 |
0.8721 |
H14 |
0.0566 |
0.2227 |
-3.3494 |
|
-3.3563 |
0.0586 |
0.0566 |
H15 |
-0.8866 |
-0.9791 |
-2.4802 |
|
-2.4294 |
-1.0993 |
-0.8866 |
H16 |
0.8721 |
-1.0420 |
-2.4211 |
|
-2.3673 |
-1.1592 |
0.8721 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
N1 |
|
1.4470 |
1.4470 |
2.4400 |
2.4400 |
1.0111 |
2.1274 |
2.0587 |
2.1274 |
2.0587 |
3.3865 |
2.7317 |
2.6796 |
3.3865 |
2.7317 |
2.6796 |
C2 |
1.4470 |
| 2.4235 |
1.5127 |
3.7558 |
2.0245 |
1.1008 |
1.0915 |
2.7033 |
2.6505 |
2.1579 |
2.1581 |
2.1491 |
4.5707 |
4.0840 |
4.0440 |
C3 |
1.4470 |
2.4235 |
| 3.7558 |
1.5127 |
2.0245 |
2.7033 |
2.6505 |
1.1008 |
1.0915 |
4.5707 |
4.0840 |
4.0440 |
2.1579 |
2.1581 |
2.1491 |
C4 |
2.4400 |
1.5127 |
3.7558 |
| 4.8764 |
2.6189 |
2.1514 |
2.1422 |
4.1104 |
4.0407 |
1.0880 |
1.0901 |
1.0875 |
5.8180 |
5.0376 |
4.9795 |
C5 |
2.4400 |
3.7558 |
1.5127 |
4.8764 |
| 2.6189 |
4.1104 |
4.0407 |
2.1514 |
2.1422 |
5.8180 |
5.0376 |
4.9795 |
1.0880 |
1.0901 |
1.0875 |
H6 |
1.0111 |
2.0245 |
2.0245 |
2.6189 |
2.6189 |
| 2.4595 |
2.9062 |
2.4595 |
2.9062 |
3.6296 |
2.4838 |
2.9352 |
3.6296 |
2.4838 |
2.9352 |
H7 |
2.1274 |
1.1008 |
2.7033 |
2.1514 |
4.1104 |
2.4595 |
| 1.7523 |
2.5155 |
3.0209 |
2.4797 |
2.5132 |
3.0580 |
4.7958 |
4.3352 |
4.6403 |
H8 |
2.0587 |
1.0915 |
2.6505 |
2.1422 |
4.0407 |
2.9062 |
1.7523 |
| 3.0209 |
2.4071 |
2.4841 |
3.0556 |
2.4903 |
4.7218 |
4.6127 |
4.2259 |
H9 |
2.1274 |
2.7033 |
1.1008 |
4.1104 |
2.1514 |
2.4595 |
2.5155 |
3.0209 |
| 1.7523 |
4.7958 |
4.3352 |
4.6403 |
2.4797 |
2.5132 |
3.0580 |
H10 |
2.0587 |
2.6505 |
1.0915 |
4.0407 |
2.1422 |
2.9062 |
3.0209 |
2.4071 |
1.7523 |
| 4.7218 |
4.6127 |
4.2259 |
2.4841 |
3.0556 |
2.4903 |
H11 |
3.3865 |
2.1579 |
4.5707 |
1.0880 |
5.8180 |
3.6296 |
2.4797 |
2.4841 |
4.7958 |
4.7218 |
| 1.7576 |
1.7681 |
6.6988 |
6.0265 |
5.9635 |
H12 |
2.7317 |
2.1581 |
4.0840 |
1.0901 |
5.0376 |
2.4838 |
2.5132 |
3.0556 |
4.3352 |
4.6127 |
1.7576 |
| 1.7608 |
6.0265 |
4.9604 |
5.2077 |
H13 |
2.6796 |
2.1491 |
4.0440 |
1.0875 |
4.9795 |
2.9352 |
3.0580 |
2.4903 |
4.6403 |
4.2259 |
1.7681 |
1.7608 |
| 5.9635 |
5.2077 |
4.8423 |
H14 |
3.3865 |
4.5707 |
2.1579 |
5.8180 |
1.0880 |
3.6296 |
4.7958 |
4.7218 |
2.4797 |
2.4841 |
6.6988 |
6.0265 |
5.9635 |
| 1.7576 |
1.7681 |
H15 |
2.7317 |
4.0840 |
2.1581 |
5.0376 |
1.0901 |
2.4838 |
4.3352 |
4.6127 |
2.5132 |
3.0556 |
6.0265 |
4.9604 |
5.2077 |
1.7576 |
| 1.7608 |
H16 |
2.6796 |
4.0440 |
2.1491 |
4.9795 |
1.0875 |
2.9352 |
4.6403 |
4.2259 |
3.0580 |
2.4903 |
5.9635 |
5.2077 |
4.8423 |
1.7681 |
1.7608 |
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Maximum atom distance is 6.6988Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C4 |
111.037 |
|
N1 |
C3 |
C5 |
111.037 |
C2 |
N1 |
C3 |
113.732 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
112.524 |
|
N1 |
C2 |
H8 |
107.557 |
N1 |
C3 |
H9 |
112.524 |
|
N1 |
C3 |
H10 |
107.557 |
C2 |
N1 |
H6 |
109.620 |
|
C2 |
C4 |
H11 |
111.093 |
C2 |
C4 |
H12 |
110.982 |
|
C2 |
C4 |
H13 |
110.409 |
C3 |
N1 |
H6 |
109.620 |
|
C3 |
C5 |
H14 |
111.093 |
C3 |
C5 |
H15 |
110.982 |
|
C3 |
C5 |
H16 |
110.409 |
C4 |
C2 |
H7 |
109.808 |
|
C4 |
C2 |
H8 |
109.623 |
C5 |
C3 |
H8 |
151.001 |
|
C5 |
C3 |
H10 |
109.623 |
H7 |
C2 |
H8 |
106.122 |
|
H9 |
C3 |
H10 |
106.122 |
H11 |
C4 |
H12 |
107.601 |
|
H11 |
C4 |
H13 |
108.726 |
H12 |
C4 |
H13 |
107.917 |
|
H14 |
C5 |
H15 |
107.601 |
H14 |
C5 |
H16 |
108.726 |
|
H15 |
C5 |
H16 |
107.917 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.