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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 C6H12N2 (Triethylenediamine)
1A1' D3H
1910171554
InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 INChIKey=IMNIMPAHZVJRPE-UHFFFAOYSA-N
CID/6-31G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2752 |
|
0.0000 |
1.2752 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-1.2752 |
|
0.0000 |
-1.2752 |
0.0000 |
| C3 |
0.0000 |
1.3713 |
0.7751 |
|
1.3713 |
0.7751 |
0.0000 |
| C4 |
1.1876 |
-0.6857 |
0.7751 |
|
-0.6857 |
0.7751 |
1.1876 |
| C5 |
-1.1876 |
-0.6857 |
0.7751 |
|
-0.6857 |
0.7751 |
-1.1876 |
| C6 |
0.0000 |
1.3713 |
-0.7751 |
|
1.3713 |
-0.7751 |
0.0000 |
| C7 |
-1.1876 |
-0.6857 |
-0.7751 |
|
-0.6857 |
-0.7751 |
-1.1876 |
| C8 |
1.1876 |
-0.6857 |
-0.7751 |
|
-0.6857 |
-0.7751 |
1.1876 |
| H9 |
0.8752 |
1.8790 |
1.1755 |
|
1.8790 |
1.1755 |
0.8752 |
| H10 |
-0.8752 |
1.8790 |
1.1755 |
|
1.8790 |
1.1755 |
-0.8752 |
| H11 |
1.1896 |
-1.6974 |
1.1755 |
|
-1.6974 |
1.1755 |
1.1896 |
| H12 |
2.0648 |
-0.1815 |
1.1755 |
|
-0.1815 |
1.1755 |
2.0648 |
| H13 |
-2.0648 |
-0.1815 |
1.1755 |
|
-0.1815 |
1.1755 |
-2.0648 |
| H14 |
-1.1896 |
-1.6974 |
1.1755 |
|
-1.6974 |
1.1755 |
-1.1896 |
| H15 |
-0.8752 |
1.8790 |
-1.1755 |
|
1.8790 |
-1.1755 |
-0.8752 |
| H16 |
0.8752 |
1.8790 |
-1.1755 |
|
1.8790 |
-1.1755 |
0.8752 |
| H17 |
-1.1896 |
-1.6974 |
-1.1755 |
|
-1.6974 |
-1.1755 |
-1.1896 |
| H18 |
-2.0648 |
-0.1815 |
-1.1755 |
|
-0.1815 |
-1.1755 |
-2.0648 |
| H19 |
2.0648 |
-0.1815 |
-1.1755 |
|
-0.1815 |
-1.1755 |
2.0648 |
| H20 |
1.1896 |
-1.6974 |
-1.1755 |
|
-1.6974 |
-1.1755 |
1.1896 |
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 |
| 2.5504 |
1.4597 |
1.4597 |
1.4597 |
2.4667 |
2.4667 |
2.4667 |
2.0752 |
2.0752 |
2.0752 |
2.0752 |
2.0752 |
2.0752 |
3.2097 |
3.2097 |
3.2097 |
3.2097 |
3.2097 |
3.2097 |
| N2 |
2.5504 |
| 2.4667 |
2.4667 |
2.4667 |
1.4597 |
1.4597 |
1.4597 |
3.2097 |
3.2097 |
3.2097 |
3.2097 |
3.2097 |
3.2097 |
2.0752 |
2.0752 |
2.0752 |
2.0752 |
2.0752 |
2.0752 |
| C3 |
1.4597 |
2.4667 |
| 2.3752 |
2.3752 |
1.5503 |
2.8364 |
2.8364 |
1.0881 |
1.0881 |
3.3156 |
2.6144 |
2.6144 |
3.3156 |
2.1974 |
2.1974 |
3.8259 |
3.2373 |
3.2373 |
3.8259 |
| C4 |
1.4597 |
2.4667 |
2.3752 |
| 2.3752 |
2.8364 |
2.8364 |
1.5503 |
2.6144 |
3.3156 |
1.0881 |
1.0881 |
3.3156 |
2.6144 |
3.8259 |
3.2373 |
3.2373 |
3.8259 |
2.1974 |
2.1974 |
| C5 |
1.4597 |
2.4667 |
2.3752 |
2.3752 |
| 2.8364 |
1.5503 |
2.8364 |
3.3156 |
2.6144 |
2.6144 |
3.3156 |
1.0881 |
1.0881 |
3.2373 |
3.8259 |
2.1974 |
2.1974 |
3.8259 |
3.2373 |
| C6 |
2.4667 |
1.4597 |
1.5503 |
2.8364 |
2.8364 |
| 2.3752 |
2.3752 |
2.1974 |
2.1974 |
3.8259 |
3.2373 |
3.2373 |
3.8259 |
1.0881 |
1.0881 |
3.3156 |
2.6144 |
2.6144 |
3.3156 |
| C7 |
2.4667 |
1.4597 |
2.8364 |
2.8364 |
1.5503 |
2.3752 |
| 2.3752 |
3.8259 |
3.2373 |
3.2373 |
3.8259 |
2.1974 |
2.1974 |
2.6144 |
3.3156 |
1.0881 |
1.0881 |
3.3156 |
2.6144 |
| C8 |
2.4667 |
1.4597 |
2.8364 |
1.5503 |
2.8364 |
2.3752 |
2.3752 |
| 3.2373 |
3.8259 |
2.1974 |
2.1974 |
3.8259 |
3.2373 |
3.3156 |
2.6144 |
2.6144 |
3.3156 |
1.0881 |
1.0881 |
| H9 |
2.0752 |
3.2097 |
1.0881 |
2.6144 |
3.3156 |
2.1974 |
3.8259 |
3.2373 |
| 1.7504 |
3.5902 |
2.3793 |
3.5902 |
4.1297 |
2.9310 |
2.3510 |
4.7520 |
4.2914 |
3.3448 |
4.2914 |
| H10 |
2.0752 |
3.2097 |
1.0881 |
3.3156 |
2.6144 |
2.1974 |
3.2373 |
3.8259 |
1.7504 |
| 4.1297 |
3.5902 |
2.3793 |
3.5902 |
2.3510 |
2.9310 |
4.2914 |
3.3448 |
4.2914 |
4.7520 |
| H11 |
2.0752 |
3.2097 |
3.3156 |
1.0881 |
2.6144 |
3.8259 |
3.2373 |
2.1974 |
3.5902 |
4.1297 |
| 1.7504 |
3.5902 |
2.3793 |
4.7520 |
4.2914 |
3.3448 |
4.2914 |
2.9310 |
2.3510 |
| H12 |
2.0752 |
3.2097 |
2.6144 |
1.0881 |
3.3156 |
3.2373 |
3.8259 |
2.1974 |
2.3793 |
3.5902 |
1.7504 |
| 4.1297 |
3.5902 |
4.2914 |
3.3448 |
4.2914 |
4.7520 |
2.3510 |
2.9310 |
| H13 |
2.0752 |
3.2097 |
2.6144 |
3.3156 |
1.0881 |
3.2373 |
2.1974 |
3.8259 |
3.5902 |
2.3793 |
3.5902 |
4.1297 |
| 1.7504 |
3.3448 |
4.2914 |
2.9310 |
2.3510 |
4.7520 |
4.2914 |
| H14 |
2.0752 |
3.2097 |
3.3156 |
2.6144 |
1.0881 |
3.8259 |
2.1974 |
3.2373 |
4.1297 |
3.5902 |
2.3793 |
3.5902 |
1.7504 |
| 4.2914 |
4.7520 |
2.3510 |
2.9310 |
4.2914 |
3.3448 |
| H15 |
3.2097 |
2.0752 |
2.1974 |
3.8259 |
3.2373 |
1.0881 |
2.6144 |
3.3156 |
2.9310 |
2.3510 |
4.7520 |
4.2914 |
3.3448 |
4.2914 |
| 1.7504 |
3.5902 |
2.3793 |
3.5902 |
4.1297 |
| H16 |
3.2097 |
2.0752 |
2.1974 |
3.2373 |
3.8259 |
1.0881 |
3.3156 |
2.6144 |
2.3510 |
2.9310 |
4.2914 |
3.3448 |
4.2914 |
4.7520 |
1.7504 |
| 4.1297 |
3.5902 |
2.3793 |
3.5902 |
| H17 |
3.2097 |
2.0752 |
3.8259 |
3.2373 |
2.1974 |
3.3156 |
1.0881 |
2.6144 |
4.7520 |
4.2914 |
3.3448 |
4.2914 |
2.9310 |
2.3510 |
3.5902 |
4.1297 |
| 1.7504 |
3.5902 |
2.3793 |
| H18 |
3.2097 |
2.0752 |
3.2373 |
3.8259 |
2.1974 |
2.6144 |
1.0881 |
3.3156 |
4.2914 |
3.3448 |
4.2914 |
4.7520 |
2.3510 |
2.9310 |
2.3793 |
3.5902 |
1.7504 |
| 4.1297 |
3.5902 |
| H19 |
3.2097 |
2.0752 |
3.2373 |
2.1974 |
3.8259 |
2.6144 |
3.3156 |
1.0881 |
3.3448 |
4.2914 |
2.9310 |
2.3510 |
4.7520 |
4.2914 |
3.5902 |
2.3793 |
3.5902 |
4.1297 |
| 1.7504 |
| H20 |
3.2097 |
2.0752 |
3.8259 |
2.1974 |
3.2373 |
3.3156 |
2.6144 |
1.0881 |
4.2914 |
4.7520 |
2.3510 |
2.9310 |
4.2914 |
3.3448 |
4.1297 |
3.5902 |
2.3793 |
3.5902 |
1.7504 |
|
Maximum atom distance is 4.7520Å
between atoms H12 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C6 |
110.035 |
|
N1 |
C4 |
C8 |
110.035 |
|
N1 |
C5 |
C7 |
110.035 |
|
N2 |
C6 |
C3 |
110.035 |
|
N2 |
C7 |
C5 |
110.035 |
|
N2 |
C8 |
C4 |
110.035 |
|
C3 |
N1 |
C4 |
108.902 |
|
C3 |
N1 |
C5 |
108.902 |
|
C4 |
N1 |
C5 |
108.902 |
|
C6 |
N2 |
C7 |
108.902 |
|
C6 |
N2 |
C8 |
108.902 |
|
C7 |
N2 |
C8 |
108.902 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H9 |
108.195 |
|
N1 |
C3 |
H10 |
108.195 |
|
N1 |
C4 |
H11 |
108.195 |
|
N1 |
C4 |
H12 |
108.195 |
|
N1 |
C5 |
H13 |
108.195 |
|
N1 |
C5 |
H14 |
108.195 |
|
N2 |
C6 |
H15 |
108.195 |
|
N2 |
C6 |
H16 |
108.195 |
|
N2 |
C7 |
H17 |
108.195 |
|
N2 |
C7 |
H18 |
108.195 |
|
N2 |
C8 |
H19 |
108.195 |
|
N2 |
C8 |
H20 |
108.195 |
|
C3 |
C6 |
H15 |
111.588 |
|
C3 |
C6 |
H16 |
111.588 |
|
C4 |
C8 |
H19 |
111.588 |
|
C4 |
C8 |
H20 |
111.588 |
|
C5 |
C6 |
H15 |
101.692 |
|
C5 |
C6 |
H16 |
151.191 |
|
C6 |
C3 |
H9 |
111.588 |
|
C6 |
C3 |
H10 |
111.588 |
|
C7 |
C5 |
H13 |
111.588 |
|
C7 |
C5 |
H14 |
111.588 |
|
C8 |
C4 |
H11 |
111.588 |
|
C8 |
C4 |
H12 |
111.588 |
|
H9 |
C3 |
H10 |
107.094 |
|
H11 |
C4 |
H12 |
107.094 |
|
H13 |
C5 |
H14 |
107.094 |
|
H15 |
C6 |
H16 |
107.094 |
|
H17 |
C7 |
H18 |
107.094 |
|
H19 |
C8 |
H20 |
107.094 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.