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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
CISD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0172 |
-0.2826 |
0.0000 |
|
0.0000 |
-0.2815 |
0.0308 |
| C2 |
0.0172 |
0.5166 |
1.2124 |
|
1.2124 |
0.5169 |
-0.0078 |
| C3 |
0.0172 |
0.5166 |
-1.2124 |
|
-1.2124 |
0.5169 |
-0.0078 |
| C4 |
0.0172 |
-0.3702 |
2.4455 |
|
2.4455 |
-0.3689 |
0.0350 |
| C5 |
0.0172 |
-0.3702 |
-2.4455 |
|
-2.4455 |
-0.3689 |
0.0350 |
| H6 |
-0.7970 |
-0.8760 |
0.0000 |
|
0.0000 |
-0.9134 |
-0.7538 |
| H7 |
-0.8327 |
1.2119 |
1.2534 |
|
1.2534 |
1.1703 |
-0.8902 |
| H8 |
0.9180 |
1.1302 |
1.2051 |
|
1.2051 |
1.1731 |
0.8625 |
| H9 |
-0.8327 |
1.2119 |
-1.2534 |
|
-1.2534 |
1.1703 |
-0.8902 |
| H10 |
0.9180 |
1.1302 |
-1.2051 |
|
-1.2051 |
1.1731 |
0.8625 |
| H11 |
0.0661 |
0.2252 |
3.3551 |
|
3.3551 |
0.2281 |
0.0552 |
| H12 |
-0.8885 |
-0.9744 |
2.4953 |
|
2.4953 |
-1.0161 |
-0.8405 |
| H13 |
0.8696 |
-1.0442 |
2.4234 |
|
2.4234 |
-1.0011 |
0.9189 |
| H14 |
0.0661 |
0.2252 |
-3.3551 |
|
-3.3551 |
0.2281 |
0.0552 |
| H15 |
-0.8885 |
-0.9744 |
-2.4953 |
|
-2.4953 |
-1.0161 |
-0.8405 |
| H16 |
0.8696 |
-1.0442 |
-2.4234 |
|
-2.4234 |
-1.0011 |
0.9189 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4521 |
1.4521 |
2.4471 |
2.4471 |
1.0075 |
2.1276 |
2.0639 |
2.1276 |
2.0639 |
3.3936 |
2.7433 |
2.6795 |
3.3936 |
2.7433 |
2.6795 |
| C2 |
1.4521 |
| 2.4248 |
1.5189 |
3.7639 |
2.0180 |
1.0988 |
1.0900 |
2.6992 |
2.6519 |
2.1630 |
2.1655 |
2.1516 |
4.5770 |
4.0976 |
4.0475 |
| C3 |
1.4521 |
2.4248 |
| 3.7639 |
1.5189 |
2.0180 |
2.6992 |
2.6519 |
1.0988 |
1.0900 |
4.5770 |
4.0976 |
4.0475 |
2.1630 |
2.1655 |
2.1516 |
| C4 |
2.4471 |
1.5189 |
3.7639 |
| 4.8911 |
2.6267 |
2.1555 |
2.1451 |
4.1119 |
4.0485 |
1.0882 |
1.0898 |
1.0869 |
5.8313 |
5.0594 |
4.9887 |
| C5 |
2.4471 |
3.7639 |
1.5189 |
4.8911 |
| 2.6267 |
4.1119 |
4.0485 |
2.1555 |
2.1451 |
5.8313 |
5.0594 |
4.9887 |
1.0882 |
1.0898 |
1.0869 |
| H6 |
1.0075 |
2.0180 |
2.0180 |
2.6267 |
2.6267 |
| 2.4355 |
2.9015 |
2.4355 |
2.9015 |
3.6351 |
2.4989 |
2.9460 |
3.6351 |
2.4989 |
2.9460 |
| H7 |
2.1276 |
1.0988 |
2.6992 |
2.1555 |
4.1119 |
2.4355 |
| 1.7533 |
2.5069 |
3.0193 |
2.4897 |
2.5150 |
3.0589 |
4.7979 |
4.3400 |
4.6376 |
| H8 |
2.0639 |
1.0900 |
2.6519 |
2.1451 |
4.0485 |
2.9015 |
1.7533 |
| 3.0193 |
2.4103 |
2.4834 |
3.0590 |
2.4929 |
4.7266 |
4.6245 |
4.2305 |
| H9 |
2.1276 |
2.6992 |
1.0988 |
4.1119 |
2.1555 |
2.4355 |
2.5069 |
3.0193 |
| 1.7533 |
4.7979 |
4.3400 |
4.6376 |
2.4897 |
2.5150 |
3.0589 |
| H10 |
2.0639 |
2.6519 |
1.0900 |
4.0485 |
2.1451 |
2.9015 |
3.0193 |
2.4103 |
1.7533 |
| 4.7266 |
4.6245 |
4.2305 |
2.4834 |
3.0590 |
2.4929 |
| H11 |
3.3936 |
2.1630 |
4.5770 |
1.0882 |
5.8313 |
3.6351 |
2.4897 |
2.4834 |
4.7979 |
4.7266 |
| 1.7577 |
1.7678 |
6.7102 |
6.0479 |
5.9706 |
| H12 |
2.7433 |
2.1655 |
4.0976 |
1.0898 |
5.0594 |
2.4989 |
2.5150 |
3.0590 |
4.3400 |
4.6245 |
1.7577 |
| 1.7609 |
6.0479 |
4.9907 |
5.2240 |
| H13 |
2.6795 |
2.1516 |
4.0475 |
1.0869 |
4.9887 |
2.9460 |
3.0589 |
2.4929 |
4.6376 |
4.2305 |
1.7678 |
1.7609 |
| 5.9706 |
5.2240 |
4.8468 |
| H14 |
3.3936 |
4.5770 |
2.1630 |
5.8313 |
1.0882 |
3.6351 |
4.7979 |
4.7266 |
2.4897 |
2.4834 |
6.7102 |
6.0479 |
5.9706 |
| 1.7577 |
1.7678 |
| H15 |
2.7433 |
4.0976 |
2.1655 |
5.0594 |
1.0898 |
2.4989 |
4.3400 |
4.6245 |
2.5150 |
3.0590 |
6.0479 |
4.9907 |
5.2240 |
1.7577 |
| 1.7609 |
| H16 |
2.6795 |
4.0475 |
2.1516 |
4.9887 |
1.0869 |
2.9460 |
4.6376 |
4.2305 |
3.0589 |
2.4929 |
5.9706 |
5.2240 |
4.8468 |
1.7678 |
1.7609 |
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Maximum atom distance is 6.7102Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
110.883 |
|
N1 |
C3 |
C5 |
110.883 |
|
C2 |
N1 |
C3 |
113.212 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
112.299 |
|
N1 |
C2 |
H8 |
107.713 |
|
N1 |
C3 |
H9 |
112.299 |
|
N1 |
C3 |
H10 |
107.713 |
|
C2 |
N1 |
H6 |
108.917 |
|
C2 |
C4 |
H11 |
111.047 |
|
C2 |
C4 |
H12 |
111.148 |
|
C2 |
C4 |
H13 |
110.215 |
|
C3 |
N1 |
H6 |
108.917 |
|
C3 |
C5 |
H14 |
111.047 |
|
C3 |
C5 |
H15 |
111.148 |
|
C3 |
C5 |
H16 |
110.215 |
|
C4 |
C2 |
H7 |
109.823 |
|
C4 |
C2 |
H8 |
109.516 |
|
C5 |
C3 |
H8 |
151.068 |
|
C5 |
C3 |
H10 |
109.516 |
|
H7 |
C2 |
H8 |
106.459 |
|
H9 |
C3 |
H10 |
106.459 |
|
H11 |
C4 |
H12 |
107.608 |
|
H11 |
C4 |
H13 |
108.724 |
|
H12 |
C4 |
H13 |
107.992 |
|
H14 |
C5 |
H15 |
107.608 |
|
H14 |
C5 |
H16 |
108.724 |
|
H15 |
C5 |
H16 |
107.992 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.