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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
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0174 |
-0.2892 |
0.0000 |
|
0.0000 |
-0.2880 |
0.0315 |
| C2 |
0.0174 |
0.5198 |
1.2181 |
|
1.2181 |
0.5200 |
-0.0081 |
| C3 |
0.0174 |
0.5198 |
-1.2181 |
|
-1.2181 |
0.5200 |
-0.0081 |
| C4 |
0.0174 |
-0.3715 |
2.4542 |
|
2.4542 |
-0.3702 |
0.0356 |
| C5 |
0.0174 |
-0.3715 |
-2.4542 |
|
-2.4542 |
-0.3702 |
0.0356 |
| H6 |
-0.8222 |
-0.8718 |
0.0000 |
|
0.0000 |
-0.9111 |
-0.7785 |
| H7 |
-0.8343 |
1.2263 |
1.2606 |
|
1.2606 |
1.1840 |
-0.8934 |
| H8 |
0.9291 |
1.1326 |
1.2063 |
|
1.2063 |
1.1768 |
0.8725 |
| H9 |
-0.8343 |
1.2263 |
-1.2606 |
|
-1.2606 |
1.1840 |
-0.8934 |
| H10 |
0.9291 |
1.1326 |
-1.2063 |
|
-1.2063 |
1.1768 |
0.8725 |
| H11 |
0.0606 |
0.2285 |
3.3709 |
|
3.3709 |
0.2312 |
0.0493 |
| H12 |
-0.8932 |
-0.9831 |
2.4972 |
|
2.4972 |
-1.0257 |
-0.8440 |
| H13 |
0.8795 |
-1.0460 |
2.4320 |
|
2.4320 |
-1.0017 |
0.9297 |
| H14 |
0.0606 |
0.2285 |
-3.3709 |
|
-3.3709 |
0.2312 |
0.0493 |
| H15 |
-0.8932 |
-0.9831 |
-2.4972 |
|
-2.4972 |
-1.0257 |
-0.8440 |
| H16 |
0.8795 |
-1.0460 |
-2.4320 |
|
-2.4320 |
-1.0017 |
0.9297 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4623 |
1.4623 |
2.4556 |
2.4556 |
1.0219 |
2.1474 |
2.0756 |
2.1474 |
2.0756 |
3.4107 |
2.7471 |
2.6889 |
3.4107 |
2.7471 |
2.6889 |
| C2 |
1.4623 |
| 2.4362 |
1.5239 |
3.7789 |
2.0311 |
1.1074 |
1.0986 |
2.7145 |
2.6616 |
2.1728 |
2.1735 |
2.1607 |
4.5984 |
4.1099 |
4.0642 |
| C3 |
1.4623 |
2.4362 |
| 3.7789 |
1.5239 |
2.0311 |
2.7145 |
2.6616 |
1.1074 |
1.0986 |
4.5984 |
4.1099 |
4.0642 |
2.1728 |
2.1735 |
2.1607 |
| C4 |
2.4556 |
1.5239 |
3.7789 |
| 4.9084 |
2.6417 |
2.1687 |
2.1566 |
4.1325 |
4.0611 |
1.0964 |
1.0978 |
1.0949 |
5.8560 |
5.0715 |
5.0073 |
| C5 |
2.4556 |
3.7789 |
1.5239 |
4.9084 |
| 2.6417 |
4.1325 |
4.0611 |
2.1687 |
2.1566 |
5.8560 |
5.0715 |
5.0073 |
1.0964 |
1.0978 |
1.0949 |
| H6 |
1.0219 |
2.0311 |
2.0311 |
2.6417 |
2.6417 |
| 2.4478 |
2.9223 |
2.4478 |
2.9223 |
3.6541 |
2.5007 |
2.9733 |
3.6541 |
2.5007 |
2.9733 |
| H7 |
2.1474 |
1.1074 |
2.7145 |
2.1687 |
4.1325 |
2.4478 |
| 1.7667 |
2.5211 |
3.0337 |
2.4999 |
2.5327 |
3.0778 |
4.8215 |
4.3596 |
4.6621 |
| H8 |
2.0756 |
1.0986 |
2.6616 |
2.1566 |
4.0611 |
2.9223 |
1.7667 |
| 3.0337 |
2.4125 |
2.5014 |
3.0763 |
2.5003 |
4.7457 |
4.6382 |
4.2409 |
| H9 |
2.1474 |
2.7145 |
1.1074 |
4.1325 |
2.1687 |
2.4478 |
2.5211 |
3.0337 |
| 1.7667 |
4.8215 |
4.3596 |
4.6621 |
2.4999 |
2.5327 |
3.0778 |
| H10 |
2.0756 |
2.6616 |
1.0986 |
4.0611 |
2.1566 |
2.9223 |
3.0337 |
2.4125 |
1.7667 |
| 4.7457 |
4.6382 |
4.2409 |
2.5014 |
3.0763 |
2.5003 |
| H11 |
3.4107 |
2.1728 |
4.5984 |
1.0964 |
5.8560 |
3.6541 |
2.4999 |
2.5014 |
4.8215 |
4.7457 |
| 1.7723 |
1.7823 |
6.7417 |
6.0673 |
5.9973 |
| H12 |
2.7471 |
2.1735 |
4.1099 |
1.0978 |
5.0715 |
2.5007 |
2.5327 |
3.0763 |
4.3596 |
4.6382 |
1.7723 |
| 1.7750 |
6.0673 |
4.9944 |
5.2386 |
| H13 |
2.6889 |
2.1607 |
4.0642 |
1.0949 |
5.0073 |
2.9733 |
3.0778 |
2.5003 |
4.6621 |
4.2409 |
1.7823 |
1.7750 |
| 5.9973 |
5.2386 |
4.8639 |
| H14 |
3.4107 |
4.5984 |
2.1728 |
5.8560 |
1.0964 |
3.6541 |
4.8215 |
4.7457 |
2.4999 |
2.5014 |
6.7417 |
6.0673 |
5.9973 |
| 1.7723 |
1.7823 |
| H15 |
2.7471 |
4.1099 |
2.1735 |
5.0715 |
1.0978 |
2.5007 |
4.3596 |
4.6382 |
2.5327 |
3.0763 |
6.0673 |
4.9944 |
5.2386 |
1.7723 |
| 1.7750 |
| H16 |
2.6889 |
4.0642 |
2.1607 |
5.0073 |
1.0949 |
2.9733 |
4.6621 |
4.2409 |
3.0778 |
2.5003 |
5.9973 |
5.2386 |
4.8639 |
1.7823 |
1.7750 |
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Maximum atom distance is 6.7417Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
110.617 |
|
N1 |
C3 |
C5 |
110.617 |
|
C2 |
N1 |
C3 |
112.818 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
112.639 |
|
N1 |
C2 |
H8 |
107.436 |
|
N1 |
C3 |
H9 |
112.639 |
|
N1 |
C3 |
H10 |
107.436 |
|
C2 |
N1 |
H6 |
108.386 |
|
C2 |
C4 |
H11 |
110.984 |
|
C2 |
C4 |
H12 |
110.955 |
|
C2 |
C4 |
H13 |
110.112 |
|
C3 |
N1 |
H6 |
108.386 |
|
C3 |
C5 |
H14 |
110.984 |
|
C3 |
C5 |
H15 |
110.955 |
|
C3 |
C5 |
H16 |
110.112 |
|
C4 |
C2 |
H7 |
110.002 |
|
C4 |
C2 |
H8 |
109.571 |
|
C5 |
C3 |
H8 |
150.866 |
|
C5 |
C3 |
H10 |
109.571 |
|
H7 |
C2 |
H8 |
106.425 |
|
H9 |
C3 |
H10 |
106.425 |
|
H11 |
C4 |
H12 |
107.746 |
|
H11 |
C4 |
H13 |
108.853 |
|
H12 |
C4 |
H13 |
108.098 |
|
H14 |
C5 |
H15 |
107.746 |
|
H14 |
C5 |
H16 |
108.853 |
|
H15 |
C5 |
H16 |
108.098 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.