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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
B3LYP/3-21G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.4491 |
1.3918 |
-0.2027 |
|
-0.4022 |
1.4105 |
-0.1687 |
H2 |
-0.3971 |
1.8870 |
0.0970 |
|
0.4612 |
1.8697 |
0.1392 |
H3 |
1.2739 |
1.9382 |
0.0662 |
|
-1.2071 |
1.9782 |
0.1158 |
N4 |
-2.0488 |
-0.1397 |
0.0240 |
|
2.0429 |
-0.2096 |
0.0131 |
H5 |
-2.1942 |
0.7079 |
-0.5266 |
|
2.2154 |
0.6452 |
-0.5182 |
H6 |
-2.2595 |
0.0141 |
1.0128 |
|
2.2617 |
-0.0860 |
1.0045 |
C7 |
-0.7262 |
-0.7522 |
-0.2091 |
|
0.6996 |
-0.7713 |
-0.2291 |
H8 |
-0.7291 |
-1.7661 |
0.2094 |
|
0.6693 |
-1.7942 |
0.1657 |
H9 |
-0.5819 |
-0.8238 |
-1.2918 |
|
0.5498 |
-0.8127 |
-1.3127 |
C10 |
1.7969 |
-0.6518 |
-0.0474 |
|
-1.8181 |
-0.5893 |
-0.0558 |
H11 |
1.8203 |
-1.6945 |
0.2883 |
|
-1.8760 |
-1.6381 |
0.2557 |
H12 |
1.8817 |
-0.6183 |
-1.1382 |
|
-1.9049 |
-0.5275 |
-1.1453 |
H13 |
2.6611 |
-0.1328 |
0.3845 |
|
-2.6629 |
-0.0515 |
0.3912 |
C14 |
0.4825 |
0.0240 |
0.3690 |
|
-0.4804 |
0.0317 |
0.3712 |
H15 |
0.4034 |
0.0034 |
1.4745 |
|
-0.3988 |
-0.0173 |
1.4757 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
H3 |
N4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
N1 |
|
1.0252 |
1.0253 |
2.9387 |
2.7495 |
3.2729 |
2.4450 |
3.3956 |
2.6754 |
2.4529 |
3.4127 |
2.6397 |
2.7499 |
1.4828 |
2.1778 |
H2 |
1.0252 |
| 1.6720 |
2.6155 |
2.2380 |
2.7955 |
2.6771 |
3.6698 |
3.0514 |
3.3585 |
4.2167 |
3.6048 |
3.6762 |
2.0781 |
2.4670 |
H3 |
1.0253 |
1.6720 |
| 3.9191 |
3.7273 |
4.1332 |
3.3637 |
4.2136 |
3.5940 |
2.6447 |
3.6803 |
2.8906 |
2.5129 |
2.0934 |
2.5465 |
N4 |
2.9387 |
2.6155 |
3.9191 |
|
1.0211 |
1.0227 |
1.4760 |
2.1026 |
2.0859 |
3.8802 |
4.1782 |
4.1265 |
4.7237 |
2.5599 |
2.8527 |
H5 |
2.7495 |
2.2380 |
3.7273 |
1.0211 |
| 1.6898 |
2.0947 |
2.9680 |
2.3518 |
4.2435 |
4.7489 |
4.3296 |
5.0111 |
2.9043 |
3.3539 |
H6 |
3.2729 |
2.7955 |
4.1332 |
1.0227 |
1.6898 |
| 2.1050 |
2.4813 |
2.9711 |
4.2452 |
4.4821 |
4.7092 |
4.9628 |
2.8166 |
2.7027 |
C7 |
2.4450 |
2.6771 |
3.3637 |
1.4760 |
2.0947 |
2.1050 |
|
1.0969 |
1.0947 |
2.5302 |
2.7605 |
2.7717 |
3.4942 |
1.5484 |
2.1636 |
H8 |
3.3956 |
3.6698 |
4.2136 |
2.1026 |
2.9680 |
2.4813 |
1.0969 |
| 1.7786 |
2.7727 |
2.5517 |
3.1543 |
3.7672 |
2.1675 |
2.4524 |
H9 |
2.6754 |
3.0514 |
3.5940 |
2.0859 |
2.3518 |
2.9711 |
1.0947 |
1.7786 |
| 2.6901 |
3.0043 |
2.4769 |
3.7155 |
2.1471 |
3.0508 |
C10 |
2.4529 |
3.3585 |
2.6447 |
3.8802 |
4.2435 |
4.2452 |
2.5302 |
2.7727 |
2.6901 |
|
1.0956 |
1.0946 |
1.0967 |
1.5354 |
2.1650 |
H11 |
3.4127 |
4.2167 |
3.6803 |
4.1782 |
4.7489 |
4.4821 |
2.7605 |
2.5517 |
3.0043 |
1.0956 |
| 1.7880 |
1.7762 |
2.1793 |
2.5095 |
H12 |
2.6397 |
3.6048 |
2.8906 |
4.1265 |
4.3296 |
4.7092 |
2.7717 |
3.1543 |
2.4769 |
1.0946 |
1.7880 |
| 1.7782 |
2.1545 |
3.0656 |
H13 |
2.7499 |
3.6762 |
2.5129 |
4.7237 |
5.0111 |
4.9628 |
3.4942 |
3.7672 |
3.7155 |
1.0967 |
1.7762 |
1.7782 |
| 2.1843 |
2.5107 |
C14 |
1.4828 |
2.0781 |
2.0934 |
2.5599 |
2.9043 |
2.8166 |
1.5484 |
2.1675 |
2.1471 |
1.5354 |
2.1793 |
2.1545 |
2.1843 |
|
1.1085 |
H15 |
2.1778 |
2.4670 |
2.5465 |
2.8527 |
3.3539 |
2.7027 |
2.1636 |
2.4524 |
3.0508 |
2.1650 |
2.5095 |
3.0656 |
2.5107 |
1.1085 |
|
Maximum atom distance is 5.0111Å
between atoms H5 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C14 |
C7 |
107.508 |
|
N1 |
C14 |
C10 |
108.706 |
N4 |
C7 |
C14 |
115.628 |
|
C7 |
C14 |
C10 |
110.263 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C14 |
H15 |
113.581 |
|
H2 |
N1 |
H3 |
109.264 |
H2 |
N1 |
C14 |
110.575 |
|
H3 |
N1 |
C14 |
111.861 |
N4 |
C7 |
H8 |
108.721 |
|
N4 |
C7 |
H9 |
107.542 |
H5 |
N4 |
H6 |
111.541 |
|
H5 |
N4 |
C7 |
112.763 |
H6 |
N4 |
C7 |
113.561 |
|
C7 |
C14 |
H15 |
107.895 |
H8 |
C7 |
H9 |
108.495 |
|
H8 |
C7 |
C14 |
108.844 |
H9 |
C7 |
C14 |
107.408 |
|
C10 |
C14 |
H15 |
108.867 |
H11 |
C10 |
H12 |
109.441 |
|
H11 |
C10 |
H13 |
108.227 |
H11 |
C10 |
C14 |
110.739 |
|
H12 |
C10 |
H13 |
108.474 |
H12 |
C10 |
C14 |
108.852 |
|
H13 |
C10 |
C14 |
111.067 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.