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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_cp/6-31G*
Point group is C1
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.4843 |
1.3904 |
-0.2219 |
H2 |
-0.2992 |
1.9201 |
0.1575 |
H3 |
1.3233 |
1.8818 |
0.0841 |
N4 |
-2.0617 |
-0.1345 |
0.0254 |
H5 |
-2.1343 |
0.7521 |
-0.4699 |
H6 |
-2.1947 |
0.0631 |
1.0168 |
C7 |
-0.7457 |
-0.7326 |
-0.2092 |
H8 |
-0.7504 |
-1.7421 |
0.2228 |
H9 |
-0.6243 |
-0.8438 |
-1.2936 |
C10 |
1.7744 |
-0.6792 |
-0.0328 |
H11 |
1.7775 |
-1.7109 |
0.3366 |
H12 |
1.8969 |
-0.6972 |
-1.1216 |
H13 |
2.6456 |
-0.1694 |
0.3971 |
C14 |
0.4733 |
0.0316 |
0.3418 |
H15 |
0.3895 |
0.0361 |
1.4475 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
H3 |
N4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
N1 |
|
1.0191 |
1.0193 |
2.9780 |
2.7066 |
3.2363 |
2.4537 |
3.3963 |
2.7146 |
2.4461 |
3.4063 |
2.6764 |
2.7363 |
1.4711 |
2.1518 |
H2 |
1.0191 |
| 1.6246 |
2.7102 |
2.2639 |
2.7892 |
2.7150 |
3.6905 |
3.1385 |
3.3306 |
4.1868 |
3.6482 |
3.6188 |
2.0487 |
2.3850 |
H3 |
1.0193 |
1.6246 |
| 3.9405 |
3.6794 |
4.0687 |
3.3470 |
4.1776 |
3.6221 |
2.6031 |
3.6301 |
2.9041 |
2.4605 |
2.0523 |
2.4775 |
N4 |
2.9780 |
2.7102 |
3.9405 |
|
1.0182 |
1.0196 |
1.4644 |
2.0839 |
2.0757 |
3.8750 |
4.1618 |
4.1596 |
4.7221 |
2.5600 |
2.8390 |
H5 |
2.7066 |
2.2639 |
3.6794 |
1.0182 |
| 1.6397 |
2.0495 |
2.9353 |
2.3463 |
4.1854 |
4.6924 |
4.3330 |
4.9445 |
2.8244 |
3.2494 |
H6 |
3.2363 |
2.7892 |
4.0687 |
1.0196 |
1.6397 |
| 2.0581 |
2.4444 |
2.9371 |
4.1721 |
4.4032 |
4.6789 |
4.8853 |
2.7522 |
2.6200 |
C7 |
2.4537 |
2.7150 |
3.3470 |
1.4644 |
2.0495 |
2.0581 |
|
1.0980 |
1.0968 |
2.5268 |
2.7607 |
2.7959 |
3.4908 |
1.5406 |
2.1504 |
H8 |
3.3963 |
3.6905 |
4.1776 |
2.0839 |
2.9353 |
2.4444 |
1.0980 |
| 1.7670 |
2.7513 |
2.5306 |
3.1476 |
3.7465 |
2.1582 |
2.4416 |
H9 |
2.7146 |
3.1385 |
3.6221 |
2.0757 |
2.3463 |
2.9371 |
1.0968 |
1.7670 |
| 2.7148 |
3.0295 |
2.5312 |
3.7423 |
2.1553 |
3.0521 |
C10 |
2.4461 |
3.3306 |
2.6031 |
3.8750 |
4.1854 |
4.1721 |
2.5268 |
2.7513 |
2.7148 |
|
1.0958 |
1.0959 |
1.0972 |
1.5292 |
2.1496 |
H11 |
3.4063 |
4.1868 |
3.6301 |
4.1618 |
4.6924 |
4.4032 |
2.7607 |
2.5306 |
3.0295 |
1.0958 |
| 1.7800 |
1.7702 |
2.1766 |
2.4925 |
H12 |
2.6764 |
3.6482 |
2.9041 |
4.1596 |
4.3330 |
4.6789 |
2.7959 |
3.1476 |
2.5312 |
1.0959 |
1.7800 |
| 1.7737 |
2.1678 |
3.0677 |
H13 |
2.7363 |
3.6188 |
2.4605 |
4.7221 |
4.9445 |
4.8853 |
3.4908 |
3.7465 |
3.7423 |
1.0972 |
1.7702 |
1.7737 |
| 2.1823 |
2.4971 |
C14 |
1.4711 |
2.0487 |
2.0523 |
2.5600 |
2.8244 |
2.7522 |
1.5406 |
2.1582 |
2.1553 |
1.5292 |
2.1766 |
2.1678 |
2.1823 |
|
1.1089 |
H15 |
2.1518 |
2.3850 |
2.4775 |
2.8390 |
3.2494 |
2.6200 |
2.1504 |
2.4416 |
3.0521 |
2.1496 |
2.4925 |
3.0677 |
2.4971 |
1.1089 |
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Maximum atom distance is 4.9445Å
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.