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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 C3H10N2 (1,2-Diaminopropane)
1A C1
1910171554
InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3 INChIKey=AOHJOMMDDJHIJH-UHFFFAOYSA-N
PBEPBE_cp/3-21G
Point group is C1
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.4296 |
1.3921 |
-0.2098 |
H2 |
-0.4277 |
1.8699 |
0.1257 |
H3 |
1.2507 |
1.9525 |
0.0832 |
N4 |
-2.0520 |
-0.1465 |
0.0132 |
H5 |
-2.1574 |
0.7146 |
-0.5464 |
H6 |
-2.2448 |
0.0437 |
1.0109 |
C7 |
-0.7212 |
-0.7641 |
-0.1956 |
H8 |
-0.7255 |
-1.7793 |
0.2446 |
H9 |
-0.5658 |
-0.8528 |
-1.2855 |
C10 |
1.8044 |
-0.6391 |
-0.0554 |
H11 |
1.8350 |
-1.6937 |
0.2714 |
H12 |
1.8767 |
-0.5908 |
-1.1556 |
H13 |
2.6770 |
-0.1161 |
0.3775 |
C14 |
0.4873 |
0.0252 |
0.3770 |
H15 |
0.4160 |
0.0003 |
1.4942 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
H3 |
N4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
N1 |
|
1.0372 |
1.0363 |
2.9284 |
2.6954 |
3.2343 |
2.4442 |
3.4056 |
2.6810 |
2.4576 |
3.4248 |
2.6307 |
2.7696 |
1.4887 |
2.2003 |
H2 |
1.0372 |
| 1.6810 |
2.5917 |
2.1860 |
2.7240 |
2.6697 |
3.6632 |
3.0698 |
3.3631 |
4.2238 |
3.6065 |
3.6942 |
2.0744 |
2.4658 |
H3 |
1.0363 |
1.6810 |
| 3.9139 |
3.6802 |
4.0893 |
3.3684 |
4.2257 |
3.6114 |
2.6536 |
3.6975 |
2.8973 |
2.5298 |
2.0937 |
2.5493 |
N4 |
2.9284 |
2.5917 |
3.9139 |
|
1.0323 |
1.0338 |
1.4819 |
2.1164 |
2.0962 |
3.8884 |
4.1916 |
4.1229 |
4.7432 |
2.5709 |
2.8821 |
H5 |
2.6954 |
2.1860 |
3.6802 |
1.0323 |
| 1.6979 |
2.0910 |
2.9825 |
2.3529 |
4.2155 |
4.7337 |
4.2836 |
4.9916 |
2.8849 |
3.3611 |
H6 |
3.2343 |
2.7240 |
4.0893 |
1.0338 |
1.6979 |
| 2.1047 |
2.4938 |
2.9826 |
4.2426 |
4.4956 |
4.6992 |
4.9650 |
2.8047 |
2.7047 |
C7 |
2.4442 |
2.6697 |
3.3684 |
1.4819 |
2.0910 |
2.1047 |
|
1.1065 |
1.1044 |
2.5326 |
2.7598 |
2.7750 |
3.5066 |
1.5528 |
2.1756 |
H8 |
3.4056 |
3.6632 |
4.2257 |
2.1164 |
2.9825 |
2.4938 |
1.1065 |
| 1.7958 |
2.7911 |
2.5620 |
3.1850 |
3.7896 |
2.1781 |
2.4559 |
H9 |
2.6810 |
3.0698 |
3.6114 |
2.0962 |
2.3529 |
2.9826 |
1.1044 |
1.7958 |
| 2.6790 |
2.9824 |
2.4600 |
3.7181 |
2.1549 |
3.0689 |
C10 |
2.4576 |
3.3631 |
2.6536 |
3.8884 |
4.2155 |
4.2426 |
2.5326 |
2.7911 |
2.6790 |
|
1.1045 |
1.1037 |
1.1056 |
1.5372 |
2.1766 |
H11 |
3.4248 |
4.2238 |
3.6975 |
4.1916 |
4.7337 |
4.4956 |
2.7598 |
2.5620 |
2.9824 |
1.1045 |
| 1.8040 |
1.7914 |
2.1868 |
2.5255 |
H12 |
2.6307 |
3.6065 |
2.8973 |
4.1229 |
4.2836 |
4.6992 |
2.7750 |
3.1850 |
2.4600 |
1.1037 |
1.8040 |
| 1.7934 |
2.1584 |
3.0829 |
H13 |
2.7696 |
3.6942 |
2.5298 |
4.7432 |
4.9916 |
4.9650 |
3.5066 |
3.7896 |
3.7181 |
1.1056 |
1.7914 |
1.7934 |
| 2.1943 |
2.5244 |
C14 |
1.4887 |
2.0744 |
2.0937 |
2.5709 |
2.8849 |
2.8047 |
1.5528 |
2.1781 |
2.1549 |
1.5372 |
2.1868 |
2.1584 |
2.1943 |
|
1.1198 |
H15 |
2.2003 |
2.4658 |
2.5493 |
2.8821 |
3.3611 |
2.7047 |
2.1756 |
2.4559 |
3.0689 |
2.1766 |
2.5255 |
3.0829 |
2.5244 |
1.1198 |
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Maximum atom distance is 4.9916Å
between atoms H5 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.