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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 C6H12N2 (Triethylenediamine)
1A1' D3H
1910171554
InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 INChIKey=IMNIMPAHZVJRPE-UHFFFAOYSA-N
B3LYP/cc-pVDZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2883 |
|
0.0000 |
1.2883 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-1.2883 |
|
0.0000 |
-1.2883 |
0.0000 |
| C3 |
0.0000 |
1.3831 |
0.7822 |
|
1.3831 |
0.7822 |
0.0000 |
| C4 |
1.1978 |
-0.6916 |
0.7822 |
|
-0.6916 |
0.7822 |
1.1978 |
| C5 |
-1.1978 |
-0.6916 |
0.7822 |
|
-0.6916 |
0.7822 |
-1.1978 |
| C6 |
0.0000 |
1.3831 |
-0.7822 |
|
1.3831 |
-0.7822 |
0.0000 |
| C7 |
-1.1978 |
-0.6916 |
-0.7822 |
|
-0.6916 |
-0.7822 |
-1.1978 |
| C8 |
1.1978 |
-0.6916 |
-0.7822 |
|
-0.6916 |
-0.7822 |
1.1978 |
| H9 |
0.8881 |
1.8960 |
1.1870 |
|
1.8960 |
1.1870 |
0.8881 |
| H10 |
-0.8881 |
1.8960 |
1.1870 |
|
1.8960 |
1.1870 |
-0.8881 |
| H11 |
1.1979 |
-1.7171 |
1.1870 |
|
-1.7171 |
1.1870 |
1.1979 |
| H12 |
2.0860 |
-0.1789 |
1.1870 |
|
-0.1789 |
1.1870 |
2.0860 |
| H13 |
-2.0860 |
-0.1789 |
1.1870 |
|
-0.1789 |
1.1870 |
-2.0860 |
| H14 |
-1.1979 |
-1.7171 |
1.1870 |
|
-1.7171 |
1.1870 |
-1.1979 |
| H15 |
-0.8881 |
1.8960 |
-1.1870 |
|
1.8960 |
-1.1870 |
-0.8881 |
| H16 |
0.8881 |
1.8960 |
-1.1870 |
|
1.8960 |
-1.1870 |
0.8881 |
| H17 |
-1.1979 |
-1.7171 |
-1.1870 |
|
-1.7171 |
-1.1870 |
-1.1979 |
| H18 |
-2.0860 |
-0.1789 |
-1.1870 |
|
-0.1789 |
-1.1870 |
-2.0860 |
| H19 |
2.0860 |
-0.1789 |
-1.1870 |
|
-0.1789 |
-1.1870 |
2.0860 |
| H20 |
1.1979 |
-1.7171 |
-1.1870 |
|
-1.7171 |
-1.1870 |
1.1979 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| N1 |
| 2.5767 |
1.4728 |
1.4728 |
1.4728 |
2.4900 |
2.4900 |
2.4900 |
2.0961 |
2.0961 |
2.0961 |
2.0961 |
2.0961 |
2.0961 |
3.2420 |
3.2420 |
3.2420 |
3.2420 |
3.2420 |
3.2420 |
| N2 |
2.5767 |
| 2.4900 |
2.4900 |
2.4900 |
1.4728 |
1.4728 |
1.4728 |
3.2420 |
3.2420 |
3.2420 |
3.2420 |
3.2420 |
3.2420 |
2.0961 |
2.0961 |
2.0961 |
2.0961 |
2.0961 |
2.0961 |
| C3 |
1.4728 |
2.4900 |
| 2.3957 |
2.3957 |
1.5644 |
2.8612 |
2.8612 |
1.1026 |
1.1026 |
3.3482 |
2.6373 |
2.6373 |
3.3482 |
2.2202 |
2.2202 |
3.8632 |
3.2663 |
3.2663 |
3.8632 |
| C4 |
1.4728 |
2.4900 |
2.3957 |
| 2.3957 |
2.8612 |
2.8612 |
1.5644 |
2.6373 |
3.3482 |
1.1026 |
1.1026 |
3.3482 |
2.6373 |
3.8632 |
3.2663 |
3.2663 |
3.8632 |
2.2202 |
2.2202 |
| C5 |
1.4728 |
2.4900 |
2.3957 |
2.3957 |
| 2.8612 |
1.5644 |
2.8612 |
3.3482 |
2.6373 |
2.6373 |
3.3482 |
1.1026 |
1.1026 |
3.2663 |
3.8632 |
2.2202 |
2.2202 |
3.8632 |
3.2663 |
| C6 |
2.4900 |
1.4728 |
1.5644 |
2.8612 |
2.8612 |
| 2.3957 |
2.3957 |
2.2202 |
2.2202 |
3.8632 |
3.2663 |
3.2663 |
3.8632 |
1.1026 |
1.1026 |
3.3482 |
2.6373 |
2.6373 |
3.3482 |
| C7 |
2.4900 |
1.4728 |
2.8612 |
2.8612 |
1.5644 |
2.3957 |
| 2.3957 |
3.8632 |
3.2663 |
3.2663 |
3.8632 |
2.2202 |
2.2202 |
2.6373 |
3.3482 |
1.1026 |
1.1026 |
3.3482 |
2.6373 |
| C8 |
2.4900 |
1.4728 |
2.8612 |
1.5644 |
2.8612 |
2.3957 |
2.3957 |
| 3.2663 |
3.8632 |
2.2202 |
2.2202 |
3.8632 |
3.2663 |
3.3482 |
2.6373 |
2.6373 |
3.3482 |
1.1026 |
1.1026 |
| H9 |
2.0961 |
3.2420 |
1.1026 |
2.6373 |
3.3482 |
2.2202 |
3.8632 |
3.2663 |
| 1.7763 |
3.6264 |
2.3958 |
3.6264 |
4.1721 |
2.9649 |
2.3739 |
4.8002 |
4.3343 |
3.3728 |
4.3343 |
| H10 |
2.0961 |
3.2420 |
1.1026 |
3.3482 |
2.6373 |
2.2202 |
3.2663 |
3.8632 |
1.7763 |
| 4.1721 |
3.6264 |
2.3958 |
3.6264 |
2.3739 |
2.9649 |
4.3343 |
3.3728 |
4.3343 |
4.8002 |
| H11 |
2.0961 |
3.2420 |
3.3482 |
1.1026 |
2.6373 |
3.8632 |
3.2663 |
2.2202 |
3.6264 |
4.1721 |
| 1.7763 |
3.6264 |
2.3958 |
4.8002 |
4.3343 |
3.3728 |
4.3343 |
2.9649 |
2.3739 |
| H12 |
2.0961 |
3.2420 |
2.6373 |
1.1026 |
3.3482 |
3.2663 |
3.8632 |
2.2202 |
2.3958 |
3.6264 |
1.7763 |
| 4.1721 |
3.6264 |
4.3343 |
3.3728 |
4.3343 |
4.8002 |
2.3739 |
2.9649 |
| H13 |
2.0961 |
3.2420 |
2.6373 |
3.3482 |
1.1026 |
3.2663 |
2.2202 |
3.8632 |
3.6264 |
2.3958 |
3.6264 |
4.1721 |
| 1.7763 |
3.3728 |
4.3343 |
2.9649 |
2.3739 |
4.8002 |
4.3343 |
| H14 |
2.0961 |
3.2420 |
3.3482 |
2.6373 |
1.1026 |
3.8632 |
2.2202 |
3.2663 |
4.1721 |
3.6264 |
2.3958 |
3.6264 |
1.7763 |
| 4.3343 |
4.8002 |
2.3739 |
2.9649 |
4.3343 |
3.3728 |
| H15 |
3.2420 |
2.0961 |
2.2202 |
3.8632 |
3.2663 |
1.1026 |
2.6373 |
3.3482 |
2.9649 |
2.3739 |
4.8002 |
4.3343 |
3.3728 |
4.3343 |
| 1.7763 |
3.6264 |
2.3958 |
3.6264 |
4.1721 |
| H16 |
3.2420 |
2.0961 |
2.2202 |
3.2663 |
3.8632 |
1.1026 |
3.3482 |
2.6373 |
2.3739 |
2.9649 |
4.3343 |
3.3728 |
4.3343 |
4.8002 |
1.7763 |
| 4.1721 |
3.6264 |
2.3958 |
3.6264 |
| H17 |
3.2420 |
2.0961 |
3.8632 |
3.2663 |
2.2202 |
3.3482 |
1.1026 |
2.6373 |
4.8002 |
4.3343 |
3.3728 |
4.3343 |
2.9649 |
2.3739 |
3.6264 |
4.1721 |
| 1.7763 |
3.6264 |
2.3958 |
| H18 |
3.2420 |
2.0961 |
3.2663 |
3.8632 |
2.2202 |
2.6373 |
1.1026 |
3.3482 |
4.3343 |
3.3728 |
4.3343 |
4.8002 |
2.3739 |
2.9649 |
2.3958 |
3.6264 |
1.7763 |
| 4.1721 |
3.6264 |
| H19 |
3.2420 |
2.0961 |
3.2663 |
2.2202 |
3.8632 |
2.6373 |
3.3482 |
1.1026 |
3.3728 |
4.3343 |
2.9649 |
2.3739 |
4.8002 |
4.3343 |
3.6264 |
2.3958 |
3.6264 |
4.1721 |
| 1.7763 |
| H20 |
3.2420 |
2.0961 |
3.8632 |
2.2202 |
3.2663 |
3.3482 |
2.6373 |
1.1026 |
4.3343 |
4.8002 |
2.3739 |
2.9649 |
4.3343 |
3.3728 |
4.1721 |
3.6264 |
2.3958 |
3.6264 |
1.7763 |
|
Maximum atom distance is 4.8002Å
between atoms H12 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C6 |
110.100 |
|
N1 |
C4 |
C8 |
110.100 |
|
N1 |
C5 |
C7 |
110.100 |
|
N2 |
C6 |
C3 |
110.100 |
|
N2 |
C7 |
C5 |
110.100 |
|
N2 |
C8 |
C4 |
110.100 |
|
C3 |
N1 |
C4 |
108.835 |
|
C3 |
N1 |
C5 |
108.835 |
|
C4 |
N1 |
C5 |
108.835 |
|
C6 |
N2 |
C7 |
108.835 |
|
C6 |
N2 |
C8 |
108.835 |
|
C7 |
N2 |
C8 |
108.835 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H9 |
108.098 |
|
N1 |
C3 |
H10 |
108.098 |
|
N1 |
C4 |
H11 |
108.098 |
|
N1 |
C4 |
H12 |
108.098 |
|
N1 |
C5 |
H13 |
108.098 |
|
N1 |
C5 |
H14 |
108.098 |
|
N2 |
C6 |
H15 |
108.098 |
|
N2 |
C6 |
H16 |
108.098 |
|
N2 |
C7 |
H17 |
108.098 |
|
N2 |
C7 |
H18 |
108.098 |
|
N2 |
C8 |
H19 |
108.098 |
|
N2 |
C8 |
H20 |
108.098 |
|
C3 |
C6 |
H15 |
111.539 |
|
C3 |
C6 |
H16 |
111.539 |
|
C4 |
C8 |
H19 |
111.539 |
|
C4 |
C8 |
H20 |
111.539 |
|
C5 |
C6 |
H15 |
101.584 |
|
C5 |
C6 |
H16 |
151.074 |
|
C6 |
C3 |
H9 |
111.539 |
|
C6 |
C3 |
H10 |
111.539 |
|
C7 |
C5 |
H13 |
111.539 |
|
C7 |
C5 |
H14 |
111.539 |
|
C8 |
C4 |
H11 |
111.539 |
|
C8 |
C4 |
H12 |
111.539 |
|
H9 |
C3 |
H10 |
107.319 |
|
H11 |
C4 |
H12 |
107.319 |
|
H13 |
C5 |
H14 |
107.319 |
|
H15 |
C6 |
H16 |
107.319 |
|
H17 |
C7 |
H18 |
107.319 |
|
H19 |
C8 |
H20 |
107.319 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.