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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 (2-Propanamine)
1A' CS
1910171554
InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3 INChIKey=JJWLVOIRVHMVIS-UHFFFAOYSA-N
MP2=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3683 |
0.0000 |
|
-0.3679 |
-0.0171 |
0.0000 |
| N2 |
-1.3841 |
-0.1155 |
0.0000 |
|
0.1154 |
0.0054 |
-1.3841 |
| H3 |
0.0552 |
1.4659 |
0.0000 |
|
-1.4643 |
-0.0680 |
0.0552 |
| C4 |
0.6877 |
-0.1405 |
1.2561 |
|
0.1986 |
-1.2482 |
0.6877 |
| C5 |
0.6877 |
-0.1405 |
-1.2561 |
|
0.0820 |
1.2612 |
0.6877 |
| H6 |
-1.8831 |
0.2200 |
-0.8170 |
|
-0.2577 |
0.8059 |
-1.8831 |
| H7 |
-1.8831 |
0.2200 |
0.8170 |
|
-0.1819 |
-0.8263 |
-1.8831 |
| H8 |
0.6679 |
-1.2295 |
1.2701 |
|
1.2871 |
-1.2117 |
0.6679 |
| H9 |
0.6679 |
-1.2295 |
-1.2701 |
|
1.1692 |
1.3258 |
0.6679 |
| H10 |
1.7230 |
0.1962 |
1.2931 |
|
-0.1360 |
-1.3008 |
1.7230 |
| H11 |
1.7230 |
0.1962 |
-1.2931 |
|
-0.2560 |
1.2826 |
1.7230 |
| H12 |
0.1830 |
0.2226 |
2.1518 |
|
-0.1225 |
-2.1598 |
0.1830 |
| H13 |
0.1830 |
0.2226 |
-2.1518 |
|
-0.3222 |
2.1392 |
0.1830 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4662 |
1.0990 |
1.5197 |
1.5197 |
2.0580 |
2.0580 |
2.1476 |
2.1476 |
2.1612 |
2.1612 |
2.1645 |
2.1645 |
| N2 |
1.4662 |
| 2.1383 |
2.4229 |
2.4229 |
1.0144 |
1.0144 |
2.6579 |
2.6579 |
3.3799 |
3.3799 |
2.6834 |
2.6834 |
| H3 |
1.0990 |
2.1383 |
| 2.1350 |
2.1350 |
2.4447 |
2.4447 |
3.0420 |
3.0420 |
2.4630 |
2.4630 |
2.4885 |
2.4885 |
| C4 |
1.5197 |
2.4229 |
2.1350 |
| 2.5122 |
3.3221 |
2.6327 |
1.0893 |
2.7510 |
1.0894 |
2.7720 |
1.0904 |
3.4642 |
| C5 |
1.5197 |
2.4229 |
2.1350 |
2.5122 |
| 2.6327 |
3.3221 |
2.7510 |
1.0893 |
2.7720 |
1.0894 |
3.4642 |
1.0904 |
| H6 |
2.0580 |
1.0144 |
2.4447 |
3.3221 |
2.6327 |
| 1.6340 |
3.6006 |
2.9688 |
4.1782 |
3.6375 |
3.6170 |
2.4598 |
| H7 |
2.0580 |
1.0144 |
2.4447 |
2.6327 |
3.3221 |
1.6340 |
| 2.9688 |
3.6006 |
3.6375 |
4.1782 |
2.4598 |
3.6170 |
| H8 |
2.1476 |
2.6579 |
3.0420 |
1.0893 |
2.7510 |
3.6006 |
2.9688 |
| 2.5402 |
1.7738 |
3.1170 |
1.7667 |
3.7488 |
| H9 |
2.1476 |
2.6579 |
3.0420 |
2.7510 |
1.0893 |
2.9688 |
3.6006 |
2.5402 |
| 3.1170 |
1.7738 |
3.7488 |
1.7667 |
| H10 |
2.1612 |
3.3799 |
2.4630 |
1.0894 |
2.7720 |
4.1782 |
3.6375 |
1.7738 |
3.1170 |
| 2.5862 |
1.7635 |
3.7736 |
| H11 |
2.1612 |
3.3799 |
2.4630 |
2.7720 |
1.0894 |
3.6375 |
4.1782 |
3.1170 |
1.7738 |
2.5862 |
| 3.7736 |
1.7635 |
| H12 |
2.1645 |
2.6834 |
2.4885 |
1.0904 |
3.4642 |
3.6170 |
2.4598 |
1.7667 |
3.7488 |
1.7635 |
3.7736 |
| 4.3037 |
| H13 |
2.1645 |
2.6834 |
2.4885 |
3.4642 |
1.0904 |
2.4598 |
3.6170 |
3.7488 |
1.7667 |
3.7736 |
1.7635 |
4.3037 |
|
Maximum atom distance is 4.3037Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
C4 |
108.463 |
|
N2 |
C1 |
C5 |
108.463 |
|
C4 |
C1 |
C5 |
111.490 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
110.806 |
|
C1 |
N2 |
H7 |
110.806 |
|
C1 |
C4 |
H8 |
109.701 |
|
C1 |
C4 |
H10 |
110.776 |
|
C1 |
C4 |
H12 |
110.984 |
|
C1 |
C5 |
H9 |
109.701 |
|
C1 |
C5 |
H11 |
110.776 |
|
C1 |
C5 |
H13 |
110.984 |
|
N2 |
C1 |
H3 |
112.143 |
|
H3 |
C1 |
C4 |
108.159 |
|
H3 |
C1 |
C5 |
108.159 |
|
H6 |
N2 |
H7 |
107.295 |
|
H8 |
C4 |
H10 |
109.014 |
|
H8 |
C4 |
H12 |
108.297 |
|
H9 |
C5 |
H11 |
109.014 |
|
H9 |
C5 |
H13 |
108.297 |
|
H10 |
C4 |
H12 |
108.001 |
|
H11 |
C5 |
H13 |
108.001 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.