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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CH(NH2)CH3 (2-Propanamine)
1A' CS
1910171554
InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3 INChIKey=JJWLVOIRVHMVIS-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3620 |
0.0000 |
|
0.0000 |
-0.0213 |
0.3614 |
| N2 |
-1.3884 |
-0.0884 |
0.0000 |
|
0.0000 |
-1.3808 |
-0.1701 |
| H3 |
0.0692 |
1.4531 |
0.0000 |
|
0.0000 |
-0.0166 |
1.4547 |
| C4 |
0.6868 |
-0.1522 |
1.2599 |
|
1.2599 |
0.6946 |
-0.1115 |
| C5 |
0.6868 |
-0.1522 |
-1.2599 |
|
-1.2599 |
0.6946 |
-0.1115 |
| H6 |
-1.8719 |
0.2584 |
-0.8029 |
|
-0.8029 |
-1.8839 |
0.1476 |
| H7 |
-1.8719 |
0.2584 |
0.8029 |
|
0.8029 |
-1.8839 |
0.1476 |
| H8 |
0.6536 |
-1.2358 |
1.2936 |
|
1.2936 |
0.7253 |
-1.1952 |
| H9 |
0.6536 |
-1.2358 |
-1.2936 |
|
-1.2936 |
0.7253 |
-1.1952 |
| H10 |
1.7244 |
0.1638 |
1.2969 |
|
1.2969 |
1.7118 |
0.2652 |
| H11 |
1.7244 |
0.1638 |
-1.2969 |
|
-1.2969 |
1.7118 |
0.2652 |
| H12 |
0.1980 |
0.2237 |
2.1547 |
|
2.1547 |
0.1845 |
0.2350 |
| H13 |
0.1980 |
0.2237 |
-2.1547 |
|
-2.1547 |
0.1845 |
0.2350 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4597 |
1.0933 |
1.5243 |
1.5243 |
2.0395 |
2.0395 |
2.1573 |
2.1573 |
2.1667 |
2.1667 |
2.1682 |
2.1682 |
| N2 |
1.4597 |
| 2.1216 |
2.4286 |
2.4286 |
0.9994 |
0.9994 |
2.6758 |
2.6758 |
3.3816 |
3.3816 |
2.6939 |
2.6939 |
| H3 |
1.0933 |
2.1216 |
| 2.1321 |
2.1321 |
2.4166 |
2.4166 |
3.0406 |
3.0406 |
2.4666 |
2.4666 |
2.4841 |
2.4841 |
| C4 |
1.5243 |
2.4286 |
2.1321 |
| 2.5198 |
3.3122 |
2.6314 |
1.0846 |
2.7741 |
1.0853 |
2.7773 |
1.0867 |
3.4698 |
| C5 |
1.5243 |
2.4286 |
2.1321 |
2.5198 |
| 2.6314 |
3.3122 |
2.7741 |
1.0846 |
2.7773 |
1.0853 |
3.4698 |
1.0867 |
| H6 |
2.0395 |
0.9994 |
2.4166 |
3.3122 |
2.6314 |
| 1.6059 |
3.6064 |
2.9752 |
4.1655 |
3.6313 |
3.6102 |
2.4725 |
| H7 |
2.0395 |
0.9994 |
2.4166 |
2.6314 |
3.3122 |
1.6059 |
| 2.9752 |
3.6064 |
3.6313 |
4.1655 |
2.4725 |
3.6102 |
| H8 |
2.1573 |
2.6758 |
3.0406 |
1.0846 |
2.7741 |
3.6064 |
2.9752 |
| 2.5872 |
1.7624 |
3.1331 |
1.7548 |
3.7721 |
| H9 |
2.1573 |
2.6758 |
3.0406 |
2.7741 |
1.0846 |
2.9752 |
3.6064 |
2.5872 |
| 3.1331 |
1.7624 |
3.7721 |
1.7548 |
| H10 |
2.1667 |
3.3816 |
2.4666 |
1.0853 |
2.7773 |
4.1655 |
3.6313 |
1.7624 |
3.1331 |
| 2.5937 |
1.7520 |
3.7745 |
| H11 |
2.1667 |
3.3816 |
2.4666 |
2.7773 |
1.0853 |
3.6313 |
4.1655 |
3.1331 |
1.7624 |
2.5937 |
| 3.7745 |
1.7520 |
| H12 |
2.1682 |
2.6939 |
2.4841 |
1.0867 |
3.4698 |
3.6102 |
2.4725 |
1.7548 |
3.7721 |
1.7520 |
3.7745 |
| 4.3094 |
| H13 |
2.1682 |
2.6939 |
2.4841 |
3.4698 |
1.0867 |
2.4725 |
3.6102 |
3.7721 |
1.7548 |
3.7745 |
1.7520 |
4.3094 |
|
Maximum atom distance is 4.3094Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
C4 |
108.934 |
|
N2 |
C1 |
C5 |
108.934 |
|
C4 |
C1 |
C5 |
111.489 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
110.674 |
|
C1 |
N2 |
H7 |
110.674 |
|
C1 |
C4 |
H8 |
110.423 |
|
C1 |
C4 |
H10 |
111.142 |
|
C1 |
C4 |
H12 |
111.175 |
|
C1 |
C5 |
H9 |
110.423 |
|
C1 |
C5 |
H11 |
111.142 |
|
C1 |
C5 |
H13 |
111.175 |
|
N2 |
C1 |
H3 |
111.603 |
|
H3 |
C1 |
C4 |
107.949 |
|
H3 |
C1 |
C5 |
107.949 |
|
H6 |
N2 |
H7 |
106.919 |
|
H8 |
C4 |
H10 |
108.614 |
|
H8 |
C4 |
H12 |
107.831 |
|
H9 |
C5 |
H11 |
108.614 |
|
H9 |
C5 |
H13 |
107.831 |
|
H10 |
C4 |
H12 |
107.530 |
|
H11 |
C5 |
H13 |
107.530 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.