|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H12N2 (2-Methyl-1,2-propanediamine)
1A' C1
1910171554
InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3 INChIKey=OPCJOXGBLDJWRM-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3770 |
0.2279 |
0.0000 |
|
0.3278 |
0.1862 |
0.2279 |
| H2 |
1.5192 |
0.8139 |
0.8865 |
|
-0.8833 |
-1.5211 |
0.8139 |
| H3 |
1.5192 |
0.8139 |
-0.8865 |
|
-1.7588 |
0.0208 |
0.8139 |
| N4 |
1.9212 |
-1.0314 |
0.0000 |
|
-1.6707 |
-0.9487 |
-1.0314 |
| H5 |
1.6515 |
-1.5880 |
0.8199 |
|
-1.0313 |
-1.5285 |
-1.5880 |
| H6 |
1.6515 |
-1.5880 |
-0.8199 |
|
-1.8410 |
-0.1025 |
-1.5880 |
| N7 |
-0.9106 |
1.6089 |
0.0000 |
|
0.7919 |
0.4496 |
1.6089 |
| H8 |
-0.5269 |
2.1055 |
-0.8173 |
|
0.0546 |
0.9708 |
2.1055 |
| H9 |
-0.5269 |
2.1055 |
0.8173 |
|
0.8617 |
-0.4506 |
2.1055 |
| C10 |
1.1859 |
0.2371 |
0.0000 |
|
-1.0313 |
-0.5856 |
0.2371 |
| C11 |
-0.9106 |
-0.4691 |
-1.2612 |
|
0.1691 |
1.5464 |
-0.4691 |
| C12 |
-0.9106 |
-0.4691 |
1.2612 |
|
1.4146 |
-0.6471 |
-0.4691 |
| H13 |
-0.5523 |
0.0403 |
-2.1754 |
|
-0.5940 |
2.1644 |
0.0403 |
| H14 |
-0.5523 |
0.0403 |
2.1754 |
|
1.5544 |
-1.6190 |
0.0403 |
| H15 |
-0.5792 |
-1.5212 |
1.3094 |
|
1.1502 |
-0.8526 |
-1.5212 |
| H16 |
-0.5792 |
-1.5212 |
-1.3094 |
|
-0.1428 |
1.4246 |
-1.5212 |
| H17 |
-2.0126 |
-0.4517 |
-1.2720 |
|
1.1221 |
2.0999 |
-0.4517 |
| H18 |
-2.0126 |
-0.4517 |
1.2720 |
|
2.3782 |
-0.1123 |
-0.4517 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
N4 |
H5 |
H6 |
N7 |
H8 |
H9 |
C10 |
C11 |
C12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.1737 |
2.1737 |
2.6206 |
2.8433 |
2.8433 |
1.4805 |
2.0533 |
2.0533 |
1.5630 |
1.5366 |
1.5366 |
2.1905 |
2.1905 |
2.1942 |
2.1942 |
2.1806 |
2.1806 |
| H2 |
2.1737 |
| 1.7731 |
2.0863 |
2.4064 |
2.9493 |
2.7059 |
2.9593 |
2.4206 |
1.1089 |
3.4875 |
2.7732 |
3.7769 |
2.5594 |
3.1678 |
3.8312 |
4.3284 |
3.7715 |
| H3 |
2.1737 |
1.7731 |
| 2.0863 |
2.9493 |
2.4064 |
2.7059 |
2.4206 |
2.9593 |
1.1089 |
2.7732 |
3.4875 |
2.5594 |
3.7769 |
3.8312 |
3.1678 |
3.7715 |
4.3284 |
| N4 |
2.6206 |
2.0863 |
2.0863 |
|
1.0270 |
1.0270 |
3.8718 |
4.0622 |
4.0622 |
1.4662 |
3.1506 |
3.1506 |
3.4640 |
3.4640 |
2.8647 |
2.8647 |
4.1748 |
4.1748 |
| H5 |
2.8433 |
2.4064 |
2.9493 |
1.0270 |
| 1.6398 |
4.1781 |
4.5899 |
4.2880 |
2.0542 |
3.4853 |
2.8304 |
4.0595 |
3.0570 |
2.2848 |
3.0846 |
4.3696 |
3.8629 |
| H6 |
2.8433 |
2.9493 |
2.4064 |
1.0270 |
1.6398 |
| 4.1781 |
4.2880 |
4.5899 |
2.0542 |
2.8304 |
3.4853 |
3.0570 |
4.0595 |
3.0846 |
2.2848 |
3.8629 |
4.3696 |
| N7 |
1.4805 |
2.7059 |
2.7059 |
3.8718 |
4.1781 |
4.1781 |
|
1.0305 |
1.0305 |
2.5055 |
2.4308 |
2.4308 |
2.7058 |
2.7058 |
3.4091 |
3.4091 |
2.6605 |
2.6605 |
| H8 |
2.0533 |
2.9593 |
2.4206 |
4.0622 |
4.5899 |
4.2880 |
1.0305 |
| 1.6346 |
2.6632 |
2.6407 |
3.3311 |
2.4719 |
3.6362 |
4.2046 |
3.6603 |
2.9922 |
3.6210 |
| H9 |
2.0533 |
2.4206 |
2.9593 |
4.0622 |
4.2880 |
4.5899 |
1.0305 |
1.6346 |
| 2.6632 |
3.3311 |
2.6407 |
3.6362 |
2.4719 |
3.6603 |
4.2046 |
3.6210 |
2.9922 |
| C10 |
1.5630 |
1.1089 |
1.1089 |
1.4662 |
2.0542 |
2.0542 |
2.5055 |
2.6632 |
2.6632 |
| 2.5465 |
2.5465 |
2.7915 |
2.7915 |
2.8146 |
2.8146 |
3.5104 |
3.5104 |
| C11 |
1.5366 |
3.4875 |
2.7732 |
3.1506 |
3.4853 |
2.8304 |
2.4308 |
2.6407 |
3.3311 |
2.5465 |
| 2.5224 |
1.1062 |
3.4926 |
2.7972 |
1.1041 |
1.1022 |
2.7626 |
| C12 |
1.5366 |
2.7732 |
3.4875 |
3.1506 |
2.8304 |
3.4853 |
2.4308 |
3.3311 |
2.6407 |
2.5465 |
2.5224 |
| 3.4926 |
1.1062 |
1.1041 |
2.7972 |
2.7626 |
1.1022 |
| H13 |
2.1905 |
3.7769 |
2.5594 |
3.4640 |
4.0595 |
3.0570 |
2.7058 |
2.4719 |
3.6362 |
2.7915 |
1.1062 |
3.4926 |
| 4.3509 |
3.8188 |
1.7858 |
1.7863 |
3.7762 |
| H14 |
2.1905 |
2.5594 |
3.7769 |
3.4640 |
3.0570 |
4.0595 |
2.7058 |
3.6362 |
2.4719 |
2.7915 |
3.4926 |
1.1062 |
4.3509 |
| 1.7858 |
3.8188 |
3.7762 |
1.7863 |
| H15 |
2.1942 |
3.1678 |
3.8312 |
2.8647 |
2.2848 |
3.0846 |
3.4091 |
4.2046 |
3.6603 |
2.8146 |
2.7972 |
1.1041 |
3.8188 |
1.7858 |
| 2.6188 |
3.1404 |
1.7888 |
| H16 |
2.1942 |
3.8312 |
3.1678 |
2.8647 |
3.0846 |
2.2848 |
3.4091 |
3.6603 |
4.2046 |
2.8146 |
1.1041 |
2.7972 |
1.7858 |
3.8188 |
2.6188 |
| 1.7888 |
3.1404 |
| H17 |
2.1806 |
4.3284 |
3.7715 |
4.1748 |
4.3696 |
3.8629 |
2.6605 |
2.9922 |
3.6210 |
3.5104 |
1.1022 |
2.7626 |
1.7863 |
3.7762 |
3.1404 |
1.7888 |
| 2.5440 |
| H18 |
2.1806 |
3.7715 |
4.3284 |
4.1748 |
3.8629 |
4.3696 |
2.6605 |
3.6210 |
2.9922 |
3.5104 |
2.7626 |
1.1022 |
3.7762 |
1.7863 |
1.7888 |
3.1404 |
2.5440 |
|
Maximum atom distance is 4.5899Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
N4 |
119.761 |
|
N7 |
C1 |
C10 |
110.788 |
|
N7 |
C1 |
C11 |
107.334 |
|
N7 |
C1 |
C12 |
107.334 |
|
C10 |
C1 |
C11 |
110.483 |
|
C10 |
C1 |
C12 |
110.483 |
|
C11 |
C1 |
C12 |
110.324 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N7 |
H8 |
108.380 |
|
C1 |
N7 |
H9 |
108.380 |
|
C1 |
C10 |
H2 |
107.672 |
|
C1 |
C10 |
H3 |
107.672 |
|
C1 |
C11 |
H13 |
110.913 |
|
C1 |
C11 |
H16 |
111.335 |
|
C1 |
C11 |
H17 |
110.369 |
|
C1 |
C12 |
H14 |
110.913 |
|
C1 |
C12 |
H15 |
111.335 |
|
C1 |
C12 |
H18 |
110.369 |
|
H2 |
C10 |
H3 |
106.157 |
|
H2 |
C10 |
N4 |
107.416 |
|
H3 |
C10 |
N4 |
107.416 |
|
H5 |
N4 |
H6 |
105.947 |
|
H5 |
N4 |
C10 |
109.704 |
|
H6 |
N4 |
C10 |
109.704 |
|
H8 |
N7 |
H9 |
104.958 |
|
H13 |
C11 |
H16 |
107.788 |
|
H13 |
C11 |
H17 |
107.969 |
|
H14 |
C12 |
H15 |
107.788 |
|
H14 |
C12 |
H18 |
107.969 |
|
H15 |
C12 |
H18 |
108.346 |
|
H16 |
C11 |
H17 |
108.346 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.