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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
MP2=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3676 |
0.0000 |
|
-0.3675 |
-0.0082 |
0.0000 |
| N2 |
-1.3847 |
-0.1107 |
0.0000 |
|
0.1107 |
0.0025 |
-1.3847 |
| H3 |
0.0680 |
1.4652 |
0.0000 |
|
-1.4648 |
-0.0326 |
0.0680 |
| C4 |
0.6861 |
-0.1460 |
1.2545 |
|
0.1739 |
-1.2510 |
0.6861 |
| C5 |
0.6861 |
-0.1460 |
-1.2545 |
|
0.1181 |
1.2575 |
0.6861 |
| H6 |
-1.8700 |
0.2612 |
-0.8096 |
|
-0.2791 |
0.8036 |
-1.8700 |
| H7 |
-1.8700 |
0.2612 |
0.8096 |
|
-0.2431 |
-0.8152 |
-1.8700 |
| H8 |
0.6493 |
-1.2334 |
1.2724 |
|
1.2614 |
-1.2447 |
0.6493 |
| H9 |
0.6493 |
-1.2334 |
-1.2724 |
|
1.2048 |
1.2995 |
0.6493 |
| H10 |
1.7258 |
0.1745 |
1.2879 |
|
-0.1458 |
-1.2915 |
1.7258 |
| H11 |
1.7258 |
0.1745 |
-1.2879 |
|
-0.2030 |
1.2837 |
1.7258 |
| H12 |
0.1908 |
0.2262 |
2.1509 |
|
-0.1784 |
-2.1554 |
0.1908 |
| H13 |
0.1908 |
0.2262 |
-2.1509 |
|
-0.2740 |
2.1454 |
0.1908 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4649 |
1.0997 |
1.5193 |
1.5193 |
2.0405 |
2.0405 |
2.1457 |
2.1457 |
2.1620 |
2.1620 |
2.1640 |
2.1640 |
| N2 |
1.4649 |
| 2.1433 |
2.4214 |
2.4214 |
1.0145 |
1.0145 |
2.6489 |
2.6489 |
3.3786 |
3.3786 |
2.6874 |
2.6874 |
| H3 |
1.0997 |
2.1433 |
| 2.1335 |
2.1335 |
2.4209 |
2.4209 |
3.0396 |
3.0396 |
2.4643 |
2.4643 |
2.4853 |
2.4853 |
| C4 |
1.5193 |
2.4214 |
2.1335 |
| 2.5091 |
3.3105 |
2.6262 |
1.0882 |
2.7513 |
1.0885 |
2.7655 |
1.0897 |
3.4614 |
| C5 |
1.5193 |
2.4214 |
2.1335 |
2.5091 |
| 2.6262 |
3.3105 |
2.7513 |
1.0882 |
2.7655 |
1.0885 |
3.4614 |
1.0897 |
| H6 |
2.0405 |
1.0145 |
2.4209 |
3.3105 |
2.6262 |
| 1.6191 |
3.5938 |
2.9656 |
4.1637 |
3.6284 |
3.6072 |
2.4591 |
| H7 |
2.0405 |
1.0145 |
2.4209 |
2.6262 |
3.3105 |
1.6191 |
| 2.9656 |
3.5938 |
3.6284 |
4.1637 |
2.4591 |
3.6072 |
| H8 |
2.1457 |
2.6489 |
3.0396 |
1.0882 |
2.7513 |
3.5938 |
2.9656 |
| 2.5449 |
1.7723 |
3.1139 |
1.7642 |
3.7497 |
| H9 |
2.1457 |
2.6489 |
3.0396 |
2.7513 |
1.0882 |
2.9656 |
3.5938 |
2.5449 |
| 3.1139 |
1.7723 |
3.7497 |
1.7642 |
| H10 |
2.1620 |
3.3786 |
2.4643 |
1.0885 |
2.7655 |
4.1637 |
3.6284 |
1.7723 |
3.1139 |
| 2.5759 |
1.7617 |
3.7662 |
| H11 |
2.1620 |
3.3786 |
2.4643 |
2.7655 |
1.0885 |
3.6284 |
4.1637 |
3.1139 |
1.7723 |
2.5759 |
| 3.7662 |
1.7617 |
| H12 |
2.1640 |
2.6874 |
2.4853 |
1.0897 |
3.4614 |
3.6072 |
2.4591 |
1.7642 |
3.7497 |
1.7617 |
3.7662 |
| 4.3018 |
| H13 |
2.1640 |
2.6874 |
2.4853 |
3.4614 |
1.0897 |
2.4591 |
3.6072 |
3.7497 |
1.7642 |
3.7662 |
1.7617 |
4.3018 |
|
Maximum atom distance is 4.3018Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
C4 |
108.448 |
|
N2 |
C1 |
C5 |
108.448 |
|
C4 |
C1 |
C5 |
111.324 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
109.418 |
|
C1 |
N2 |
H7 |
109.418 |
|
C1 |
C4 |
H8 |
109.640 |
|
C1 |
C4 |
H10 |
110.924 |
|
C1 |
C4 |
H12 |
111.010 |
|
C1 |
C5 |
H9 |
109.640 |
|
C1 |
C5 |
H11 |
110.924 |
|
C1 |
C5 |
H13 |
111.010 |
|
N2 |
C1 |
H3 |
112.600 |
|
H3 |
C1 |
C4 |
108.028 |
|
H3 |
C1 |
C5 |
108.028 |
|
H6 |
N2 |
H7 |
105.877 |
|
H8 |
C4 |
H10 |
109.026 |
|
H8 |
C4 |
H12 |
108.209 |
|
H9 |
C5 |
H11 |
109.026 |
|
H9 |
C5 |
H13 |
108.209 |
|
H10 |
C4 |
H12 |
107.960 |
|
H11 |
C5 |
H13 |
107.960 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.