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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/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.4794 |
1.3900 |
-0.2311 |
|
-0.4330 |
1.4101 |
-0.1990 |
| H2 |
-0.3363 |
1.8993 |
0.1425 |
|
0.4006 |
1.8833 |
0.1827 |
| H3 |
1.2910 |
1.9062 |
0.1399 |
|
-1.2256 |
1.9451 |
0.1862 |
| N4 |
-2.0655 |
-0.1423 |
0.0254 |
|
2.0596 |
-0.2122 |
0.0147 |
| H5 |
-2.1186 |
0.7648 |
-0.4611 |
|
2.1418 |
0.7030 |
-0.4521 |
| H6 |
-2.1727 |
0.0766 |
1.0282 |
|
2.1771 |
-0.0191 |
1.0216 |
| C7 |
-0.7450 |
-0.7345 |
-0.2080 |
|
0.7192 |
-0.7544 |
-0.2267 |
| H8 |
-0.7412 |
-1.7590 |
0.2256 |
|
0.6821 |
-1.7874 |
0.1844 |
| H9 |
-0.6167 |
-0.8472 |
-1.3069 |
|
0.5839 |
-0.8386 |
-1.3273 |
| C10 |
1.7788 |
-0.6728 |
-0.0332 |
|
-1.8006 |
-0.6117 |
-0.0413 |
| H11 |
1.7836 |
-1.7223 |
0.3251 |
|
-1.8397 |
-1.6680 |
0.2940 |
| H12 |
1.9082 |
-0.6736 |
-1.1352 |
|
-1.9332 |
-0.5840 |
-1.1426 |
| H13 |
2.6591 |
-0.1633 |
0.4113 |
|
-2.6619 |
-0.0827 |
0.4174 |
| C14 |
0.4759 |
0.0331 |
0.3423 |
|
-0.4735 |
0.0415 |
0.3447 |
| H15 |
0.3878 |
0.0297 |
1.4639 |
|
-0.3822 |
0.0106 |
1.4656 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
N4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
| N1 |
|
1.0317 |
1.0309 |
2.9816 |
2.6821 |
3.2163 |
2.4522 |
3.4080 |
2.7136 |
2.4459 |
3.4200 |
2.6679 |
2.7525 |
1.4731 |
2.1752 |
| H2 |
1.0317 |
| 1.6274 |
2.6780 |
2.1972 |
2.7347 |
2.6883 |
3.6816 |
3.1181 |
3.3347 |
4.2004 |
3.6456 |
3.6468 |
2.0451 |
2.4012 |
| H3 |
1.0309 |
1.6274 |
| 3.9339 |
3.6455 |
4.0167 |
3.3526 |
4.1918 |
3.6488 |
2.6304 |
3.6665 |
2.9432 |
2.4957 |
2.0529 |
2.4679 |
| N4 |
2.9816 |
2.6780 |
3.9339 |
|
1.0306 |
1.0320 |
1.4659 |
2.0995 |
2.0907 |
3.8812 |
4.1716 |
4.1737 |
4.7404 |
2.5671 |
2.8491 |
| H5 |
2.6821 |
2.1972 |
3.6455 |
1.0306 |
| 1.6415 |
2.0490 |
2.9561 |
2.3600 |
4.1761 |
4.6937 |
4.3289 |
4.9446 |
2.8129 |
3.2446 |
| H6 |
3.2163 |
2.7347 |
4.0167 |
1.0320 |
1.6415 |
| 2.0553 |
2.4623 |
2.9542 |
4.1596 |
4.4026 |
4.6795 |
4.8770 |
2.7363 |
2.5977 |
| C7 |
2.4522 |
2.6883 |
3.3526 |
1.4659 |
2.0490 |
2.0553 |
|
1.1125 |
1.1121 |
2.5306 |
2.7666 |
2.8113 |
3.5069 |
1.5436 |
2.1592 |
| H8 |
3.4080 |
3.6816 |
4.1918 |
2.0995 |
2.9561 |
2.4623 |
1.1125 |
| 1.7876 |
2.7563 |
2.5270 |
3.1700 |
3.7607 |
2.1694 |
2.4509 |
| H9 |
2.7136 |
3.1181 |
3.6488 |
2.0907 |
2.3600 |
2.9542 |
1.1121 |
1.7876 |
| 2.7187 |
3.0316 |
2.5367 |
3.7617 |
2.1653 |
3.0749 |
| C10 |
2.4459 |
3.3347 |
2.6304 |
3.8812 |
4.1761 |
4.1596 |
2.5306 |
2.7563 |
2.7187 |
|
1.1090 |
1.1097 |
1.1100 |
1.5287 |
2.1609 |
| H11 |
3.4200 |
4.2004 |
3.6665 |
4.1716 |
4.6937 |
4.4026 |
2.7666 |
2.5270 |
3.0316 |
1.1090 |
| 1.8021 |
1.7901 |
2.1890 |
2.5129 |
| H12 |
2.6679 |
3.6456 |
2.9432 |
4.1737 |
4.3289 |
4.6795 |
2.8113 |
3.1700 |
2.5367 |
1.1097 |
1.8021 |
| 1.7933 |
2.1758 |
3.0922 |
| H13 |
2.7525 |
3.6468 |
2.4957 |
4.7404 |
4.9446 |
4.8770 |
3.5069 |
3.7607 |
3.7617 |
1.1100 |
1.7901 |
1.7933 |
| 2.1931 |
2.5108 |
| C14 |
1.4731 |
2.0451 |
2.0529 |
2.5671 |
2.8129 |
2.7363 |
1.5436 |
2.1694 |
2.1653 |
1.5287 |
2.1890 |
2.1758 |
2.1931 |
|
1.1250 |
| H15 |
2.1752 |
2.4012 |
2.4679 |
2.8491 |
3.2446 |
2.5977 |
2.1592 |
2.4509 |
3.0749 |
2.1609 |
2.5129 |
3.0922 |
2.5108 |
1.1250 |
|
Maximum atom distance is 4.9446Å
between atoms H5 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
C7 |
108.734 |
|
N1 |
C14 |
C10 |
109.128 |
|
N4 |
C7 |
C14 |
117.056 |
|
C7 |
C14 |
C10 |
110.916 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
H15 |
113.017 |
|
H2 |
N1 |
H3 |
104.178 |
|
H2 |
N1 |
C14 |
108.172 |
|
H3 |
N1 |
C14 |
108.850 |
|
N4 |
C7 |
H8 |
108.248 |
|
N4 |
C7 |
H9 |
107.592 |
|
H5 |
N4 |
H6 |
105.462 |
|
H5 |
N4 |
C7 |
109.076 |
|
H6 |
N4 |
C7 |
109.510 |
|
C7 |
C14 |
H15 |
106.975 |
|
H8 |
C7 |
H9 |
106.941 |
|
H8 |
C7 |
C14 |
108.435 |
|
H9 |
C7 |
C14 |
108.143 |
|
C10 |
C14 |
H15 |
108.073 |
|
H11 |
C10 |
H12 |
108.641 |
|
H11 |
C10 |
H13 |
107.553 |
|
H11 |
C10 |
C14 |
111.184 |
|
H12 |
C10 |
H13 |
107.789 |
|
H12 |
C10 |
C14 |
110.102 |
|
H13 |
C10 |
C14 |
111.449 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.