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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
BLYP/cc-pVTZ
Point group is not available
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.5080 |
1.4021 |
-0.2221 |
|
-0.4590 |
1.4241 |
-0.1852 |
H2 |
-0.2755 |
1.9441 |
0.1479 |
|
0.3438 |
1.9290 |
0.1957 |
H3 |
1.3521 |
1.8857 |
0.0906 |
|
-1.2850 |
1.9289 |
0.1424 |
N4 |
-2.0817 |
-0.1327 |
0.0326 |
|
2.0759 |
-0.2062 |
0.0223 |
H5 |
-2.1732 |
0.7624 |
-0.4490 |
|
2.1975 |
0.6970 |
-0.4370 |
H6 |
-2.2182 |
0.0433 |
1.0300 |
|
2.2209 |
-0.0603 |
1.0234 |
C7 |
-0.7538 |
-0.7247 |
-0.2222 |
|
0.7274 |
-0.7448 |
-0.2428 |
H8 |
-0.7549 |
-1.7438 |
0.1907 |
|
0.6937 |
-1.7734 |
0.1444 |
H9 |
-0.6374 |
-0.8133 |
-1.3111 |
|
0.6052 |
-0.8019 |
-1.3331 |
C10 |
1.7788 |
-0.6971 |
-0.0274 |
|
-1.8022 |
-0.6336 |
-0.0390 |
H11 |
1.7680 |
-1.7315 |
0.3383 |
|
-1.8268 |
-1.6766 |
0.3007 |
H12 |
1.9129 |
-0.7122 |
-1.1166 |
|
-1.9394 |
-0.6165 |
-1.1277 |
H13 |
2.6514 |
-0.1975 |
0.4144 |
|
-2.6557 |
-0.1150 |
0.4181 |
C14 |
0.4763 |
0.0291 |
0.3405 |
|
-0.4741 |
0.0372 |
0.3427 |
H15 |
0.3829 |
0.0329 |
1.4461 |
|
-0.3780 |
0.0099 |
1.4477 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
H3 |
N4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
N1 |
|
1.0220 |
1.0219 |
3.0211 |
2.7658 |
3.2934 |
2.4729 |
3.4149 |
2.7213 |
2.4617 |
3.4236 |
2.6914 |
2.7492 |
1.4841 |
2.1617 |
H2 |
1.0220 |
| 1.6296 |
2.7548 |
2.3140 |
2.8576 |
2.7365 |
3.7192 |
3.1406 |
3.3507 |
4.2098 |
3.6666 |
3.6365 |
2.0663 |
2.4024 |
H3 |
1.0219 |
1.6296 |
| 3.9835 |
3.7391 |
4.1260 |
3.3685 |
4.1979 |
3.6342 |
2.6205 |
3.6494 |
2.9190 |
2.4764 |
2.0679 |
2.4918 |
N4 |
3.0211 |
2.7548 |
3.9835 |
|
1.0206 |
1.0220 |
1.4761 |
2.0931 |
2.0868 |
3.9021 |
4.1798 |
4.1968 |
4.7490 |
2.5816 |
2.8460 |
H5 |
2.7658 |
2.3140 |
3.7391 |
1.0206 |
| 1.6453 |
2.0683 |
2.9499 |
2.3633 |
4.2340 |
4.7301 |
4.3950 |
4.9944 |
2.8603 |
3.2646 |
H6 |
3.2934 |
2.8576 |
4.1260 |
1.0220 |
1.6453 |
| 2.0742 |
2.4575 |
2.9519 |
4.2003 |
4.4180 |
4.7164 |
4.9143 |
2.7813 |
2.6342 |
C7 |
2.4729 |
2.7365 |
3.3685 |
1.4761 |
2.0683 |
2.0742 |
|
1.0995 |
1.0987 |
2.5403 |
2.7726 |
2.8127 |
3.5041 |
1.5485 |
2.1562 |
H8 |
3.4149 |
3.7192 |
4.1979 |
2.0931 |
2.9499 |
2.4575 |
1.0995 |
| 1.7705 |
2.7500 |
2.5272 |
3.1448 |
3.7475 |
2.1637 |
2.4550 |
H9 |
2.7213 |
3.1406 |
3.6342 |
2.0868 |
2.3633 |
2.9519 |
1.0987 |
1.7705 |
| 2.7385 |
3.0577 |
2.5596 |
3.7646 |
2.1628 |
3.0592 |
C10 |
2.4617 |
3.3507 |
2.6205 |
3.9021 |
4.2340 |
4.2003 |
2.5403 |
2.7500 |
2.7385 |
|
1.0972 |
1.0975 |
1.0983 |
1.5361 |
2.1570 |
H11 |
3.4236 |
4.2098 |
3.6494 |
4.1798 |
4.7301 |
4.4180 |
2.7726 |
2.5272 |
3.0577 |
1.0972 |
| 1.7823 |
1.7719 |
2.1837 |
2.5018 |
H12 |
2.6914 |
3.6666 |
2.9190 |
4.1968 |
4.3950 |
4.7164 |
2.8127 |
3.1448 |
2.5596 |
1.0975 |
1.7823 |
| 1.7760 |
2.1763 |
3.0762 |
H13 |
2.7492 |
3.6365 |
2.4764 |
4.7490 |
4.9944 |
4.9143 |
3.5041 |
3.7475 |
3.7646 |
1.0983 |
1.7719 |
1.7760 |
| 2.1882 |
2.5027 |
C14 |
1.4841 |
2.0663 |
2.0679 |
2.5816 |
2.8603 |
2.7813 |
1.5485 |
2.1637 |
2.1628 |
1.5361 |
2.1837 |
2.1763 |
2.1882 |
|
1.1095 |
H15 |
2.1617 |
2.4024 |
2.4918 |
2.8460 |
3.2646 |
2.6342 |
2.1562 |
2.4550 |
3.0592 |
2.1570 |
2.5018 |
3.0762 |
2.5027 |
1.1095 |
|
Maximum atom distance is 4.9944Å
between atoms H5 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C14 |
C7 |
109.241 |
|
N1 |
C14 |
C10 |
109.178 |
N4 |
C7 |
C14 |
117.171 |
|
C7 |
C14 |
C10 |
110.878 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C14 |
H15 |
112.113 |
|
H2 |
N1 |
H3 |
105.750 |
H2 |
N1 |
C14 |
109.697 |
|
H3 |
N1 |
C14 |
109.839 |
N4 |
C7 |
H8 |
107.821 |
|
N4 |
C7 |
H9 |
107.383 |
H5 |
N4 |
H6 |
107.316 |
|
H5 |
N4 |
C7 |
110.549 |
H6 |
N4 |
C7 |
110.955 |
|
C7 |
C14 |
H15 |
107.272 |
H8 |
C7 |
H9 |
107.305 |
|
H8 |
C7 |
C14 |
108.391 |
H9 |
C7 |
C14 |
108.376 |
|
C10 |
C14 |
H15 |
108.157 |
H11 |
C10 |
H12 |
108.607 |
|
H11 |
C10 |
H13 |
107.617 |
H11 |
C10 |
C14 |
110.951 |
|
H12 |
C10 |
H13 |
107.964 |
H12 |
C10 |
C14 |
110.349 |
|
H13 |
C10 |
C14 |
111.239 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.