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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
B3PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3631 |
0.0000 |
|
0.2004 |
0.3028 |
0.0000 |
| N2 |
-1.3909 |
-0.0943 |
0.0000 |
|
-0.0521 |
-0.0787 |
-1.3909 |
| H3 |
0.0825 |
1.4665 |
0.0000 |
|
0.8093 |
1.2230 |
0.0825 |
| C4 |
0.6871 |
-0.1527 |
1.2605 |
|
0.9669 |
-0.8229 |
0.6871 |
| C5 |
0.6871 |
-0.1527 |
-1.2605 |
|
-1.1354 |
0.5683 |
0.6871 |
| H6 |
-1.8742 |
0.2791 |
-0.8112 |
|
-0.5225 |
0.6804 |
-1.8742 |
| H7 |
-1.8742 |
0.2791 |
0.8112 |
|
0.8305 |
-0.2149 |
-1.8742 |
| H8 |
0.6477 |
-1.2464 |
1.2926 |
|
0.3901 |
-1.7528 |
0.6477 |
| H9 |
0.6477 |
-1.2464 |
-1.2926 |
|
-1.7658 |
-0.3261 |
0.6477 |
| H10 |
1.7348 |
0.1625 |
1.2940 |
|
1.1687 |
-0.5786 |
1.7348 |
| H11 |
1.7348 |
0.1625 |
-1.2940 |
|
-0.9894 |
0.8495 |
1.7348 |
| H12 |
0.1957 |
0.2286 |
2.1630 |
|
1.9300 |
-1.0030 |
0.1957 |
| H13 |
0.1957 |
0.2286 |
-2.1630 |
|
-1.6777 |
1.3843 |
0.1957 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4642 |
1.1065 |
1.5254 |
1.5254 |
2.0439 |
2.0439 |
2.1635 |
2.1635 |
2.1735 |
2.1735 |
2.1760 |
2.1760 |
| N2 |
1.4642 |
| 2.1464 |
2.4311 |
2.4311 |
1.0154 |
1.0154 |
2.6747 |
2.6747 |
3.3926 |
3.3926 |
2.7019 |
2.7019 |
| H3 |
1.1065 |
2.1464 |
| 2.1392 |
2.1392 |
2.4283 |
2.4283 |
3.0578 |
3.0578 |
2.4708 |
2.4708 |
2.4948 |
2.4948 |
| C4 |
1.5254 |
2.4311 |
2.1392 |
| 2.5210 |
3.3224 |
2.6360 |
1.0949 |
2.7778 |
1.0945 |
2.7788 |
1.0961 |
3.4795 |
| C5 |
1.5254 |
2.4311 |
2.1392 |
2.5210 |
| 2.6360 |
3.3224 |
2.7778 |
1.0949 |
2.7788 |
1.0945 |
3.4795 |
1.0961 |
| H6 |
2.0439 |
1.0154 |
2.4283 |
3.3224 |
2.6360 |
| 1.6223 |
3.6212 |
2.9865 |
4.1797 |
3.6429 |
3.6239 |
2.4727 |
| H7 |
2.0439 |
1.0154 |
2.4283 |
2.6360 |
3.3224 |
1.6223 |
| 2.9865 |
3.6212 |
3.6429 |
4.1797 |
2.4727 |
3.6239 |
| H8 |
2.1635 |
2.6747 |
3.0578 |
1.0949 |
2.7778 |
3.6212 |
2.9865 |
| 2.5852 |
1.7795 |
3.1396 |
1.7713 |
3.7843 |
| H9 |
2.1635 |
2.6747 |
3.0578 |
2.7778 |
1.0949 |
2.9865 |
3.6212 |
2.5852 |
| 3.1396 |
1.7795 |
3.7843 |
1.7713 |
| H10 |
2.1735 |
3.3926 |
2.4708 |
1.0945 |
2.7788 |
4.1797 |
3.6429 |
1.7795 |
3.1396 |
| 2.5879 |
1.7687 |
3.7847 |
| H11 |
2.1735 |
3.3926 |
2.4708 |
2.7788 |
1.0945 |
3.6429 |
4.1797 |
3.1396 |
1.7795 |
2.5879 |
| 3.7847 |
1.7687 |
| H12 |
2.1760 |
2.7019 |
2.4948 |
1.0961 |
3.4795 |
3.6239 |
2.4727 |
1.7713 |
3.7843 |
1.7687 |
3.7847 |
| 4.3260 |
| H13 |
2.1760 |
2.7019 |
2.4948 |
3.4795 |
1.0961 |
2.4727 |
3.6239 |
3.7843 |
1.7713 |
3.7847 |
1.7687 |
4.3260 |
|
Maximum atom distance is 4.3260Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
C4 |
108.801 |
|
N2 |
C1 |
C5 |
108.801 |
|
C4 |
C1 |
C5 |
111.441 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
109.708 |
|
C1 |
N2 |
H7 |
109.708 |
|
C1 |
C4 |
H8 |
110.229 |
|
C1 |
C4 |
H10 |
111.044 |
|
C1 |
C4 |
H12 |
111.149 |
|
C1 |
C5 |
H9 |
110.229 |
|
C1 |
C5 |
H11 |
111.044 |
|
C1 |
C5 |
H13 |
111.149 |
|
N2 |
C1 |
H3 |
112.480 |
|
H3 |
C1 |
C4 |
107.673 |
|
H3 |
C1 |
C5 |
107.673 |
|
H6 |
N2 |
H7 |
106.048 |
|
H8 |
C4 |
H10 |
108.733 |
|
H8 |
C4 |
H12 |
107.889 |
|
H9 |
C5 |
H11 |
108.733 |
|
H9 |
C5 |
H13 |
107.889 |
|
H10 |
C4 |
H12 |
107.686 |
|
H11 |
C5 |
H13 |
107.686 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.