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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
HF/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.6122 |
1.3894 |
-0.2191 |
|
-0.5663 |
1.4133 |
-0.1869 |
H2 |
-0.1562 |
1.9688 |
0.0589 |
|
0.2216 |
1.9608 |
0.1009 |
H3 |
1.4287 |
1.8239 |
0.1716 |
|
-1.3670 |
1.8661 |
0.2159 |
N4 |
-2.0968 |
-0.0972 |
0.0372 |
|
2.0925 |
-0.1674 |
0.0279 |
H5 |
-2.1756 |
0.8243 |
-0.3464 |
|
2.2008 |
0.7591 |
-0.3360 |
H6 |
-2.2378 |
-0.0210 |
1.0290 |
|
2.2387 |
-0.1174 |
1.0205 |
C7 |
-0.7763 |
-0.6771 |
-0.2410 |
|
0.7527 |
-0.6970 |
-0.2582 |
H8 |
-0.7897 |
-1.6852 |
0.1590 |
|
0.7338 |
-1.7135 |
0.1198 |
H9 |
-0.6676 |
-0.7477 |
-1.3173 |
|
0.6389 |
-0.7406 |
-1.3354 |
C10 |
1.7274 |
-0.7577 |
-0.0169 |
|
-1.7516 |
-0.6996 |
-0.0274 |
H11 |
1.6627 |
-1.7656 |
0.3805 |
|
-1.7193 |
-1.7175 |
0.3479 |
H12 |
1.8449 |
-0.8141 |
-1.0935 |
|
-1.8739 |
-0.7286 |
-1.1044 |
H13 |
2.6115 |
-0.2841 |
0.3984 |
|
-2.6184 |
-0.2060 |
0.4011 |
C14 |
0.4655 |
0.0334 |
0.3278 |
|
-0.4633 |
0.0417 |
0.3300 |
H15 |
0.3717 |
0.0639 |
1.4140 |
|
-0.3655 |
0.0454 |
1.4164 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
H3 |
N4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
N1 |
|
1.0017 |
1.0041 |
3.1006 |
2.8473 |
3.4160 |
2.4897 |
3.4001 |
2.7223 |
2.4279 |
3.3789 |
2.6720 |
2.6793 |
1.4694 |
2.1171 |
H2 |
1.0017 |
|
1.5955 |
2.8346 |
2.3563 |
3.0387 |
2.7341 |
3.7099 |
3.0879 |
3.3148 |
4.1663 |
3.6162 |
3.5848 |
2.0505 |
2.3967 |
H3 |
1.0041 |
1.5955 |
| 4.0172 |
3.7761 |
4.1931 |
3.3597 |
4.1516 |
3.6366 |
2.6057 |
3.6032 |
2.9551 |
2.4277 |
2.0391 |
2.3997 |
N4 |
3.1006 |
2.8346 |
4.0172 |
|
1.0013 |
1.0046 |
1.4688 |
2.0604 |
2.0737 |
3.8812 |
4.1274 |
4.1629 |
4.7258 |
2.5821 |
2.8311 |
H5 |
2.8473 |
2.3563 |
3.7761 |
1.0013 |
| 1.6155 |
2.0551 |
2.9110 |
2.3849 |
4.2243 |
4.6871 |
4.4054 |
4.9698 |
2.8382 |
3.1885 |
H6 |
3.4160 |
3.0387 |
4.1931 |
1.0046 |
1.6155 |
| 2.0444 |
2.3714 |
2.9152 |
4.1665 |
4.3219 |
4.6693 |
4.8972 |
2.7934 |
2.6392 |
C7 |
2.4897 |
2.7341 |
3.3597 |
1.4688 |
2.0551 |
2.0444 |
|
1.0846 |
1.0841 |
2.5150 |
2.7422 |
2.7597 |
3.4699 |
1.5396 |
2.1461 |
H8 |
3.4001 |
3.7099 |
4.1516 |
2.0604 |
2.9110 |
2.3714 |
1.0846 |
| 1.7530 |
2.6883 |
2.4637 |
3.0444 |
3.6862 |
2.1349 |
2.4460 |
H9 |
2.7223 |
3.0879 |
3.6366 |
2.0737 |
2.3849 |
2.9152 |
1.0841 |
1.7530 |
| 2.7253 |
3.0576 |
2.5234 |
3.7297 |
2.1448 |
3.0330 |
C10 |
2.4279 |
3.3148 |
2.6057 |
3.8812 |
4.2243 |
4.1665 |
2.5150 |
2.6883 |
2.7253 |
|
1.0854 |
1.0844 |
1.0855 |
1.5287 |
2.1355 |
H11 |
3.3789 |
4.1663 |
3.6032 |
4.1274 |
4.6871 |
4.3219 |
2.7422 |
2.4637 |
3.0576 |
1.0854 |
| 1.7638 |
1.7594 |
2.1616 |
2.4662 |
H12 |
2.6720 |
3.6162 |
2.9551 |
4.1629 |
4.4054 |
4.6693 |
2.7597 |
3.0444 |
2.5234 |
1.0844 |
1.7638 |
| 1.7590 |
2.1543 |
3.0379 |
H13 |
2.6793 |
3.5848 |
2.4277 |
4.7258 |
4.9698 |
4.8972 |
3.4699 |
3.6862 |
3.7297 |
1.0855 |
1.7594 |
1.7590 |
| 2.1704 |
2.4838 |
C14 |
1.4694 |
2.0505 |
2.0391 |
2.5821 |
2.8382 |
2.7934 |
1.5396 |
2.1349 |
2.1448 |
1.5287 |
2.1616 |
2.1543 |
2.1704 |
|
1.0907 |
H15 |
2.1171 |
2.3967 |
2.3997 |
2.8311 |
3.1885 |
2.6392 |
2.1461 |
2.4460 |
3.0330 |
2.1355 |
2.4662 |
3.0379 |
2.4838 |
1.0907 |
|
Maximum atom distance is 4.9698Å
between atoms H5 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C14 |
C7 |
111.645 |
|
N1 |
C14 |
C10 |
108.136 |
N4 |
C7 |
C14 |
118.229 |
|
C7 |
C14 |
C10 |
110.101 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C14 |
H15 |
110.699 |
|
H2 |
N1 |
H3 |
105.392 |
H2 |
N1 |
C14 |
110.730 |
|
H3 |
N1 |
C14 |
109.615 |
N4 |
C7 |
H8 |
106.618 |
|
N4 |
C7 |
H9 |
107.689 |
H5 |
N4 |
H6 |
107.297 |
|
H5 |
N4 |
C7 |
111.196 |
H6 |
N4 |
C7 |
110.068 |
|
C7 |
C14 |
H15 |
108.144 |
H8 |
C7 |
H9 |
107.865 |
|
H8 |
C7 |
C14 |
107.617 |
H9 |
C7 |
C14 |
108.422 |
|
C10 |
C14 |
H15 |
108.059 |
H11 |
C10 |
H12 |
108.767 |
|
H11 |
C10 |
H13 |
108.281 |
H11 |
C10 |
C14 |
110.415 |
|
H12 |
C10 |
H13 |
108.312 |
H12 |
C10 |
C14 |
109.888 |
|
H13 |
C10 |
C14 |
111.111 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.