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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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Geometry for (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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4328 |
0.0000 |
|
0.0000 |
0.0000 |
0.4328 |
| H2 |
1.4861 |
-0.8676 |
0.8871 |
|
-0.8482 |
-1.5087 |
-0.8676 |
| H3 |
1.4861 |
-0.8676 |
-0.8871 |
|
-1.7305 |
0.0307 |
-0.8676 |
| N4 |
0.0957 |
-2.1730 |
0.0000 |
|
-0.0830 |
-0.0476 |
-2.1730 |
| H5 |
-0.4807 |
-2.2784 |
0.8369 |
|
0.8332 |
-0.4871 |
-2.2784 |
| H6 |
-0.4807 |
-2.2784 |
-0.8369 |
|
0.0009 |
0.9652 |
-2.2784 |
| N7 |
0.8973 |
1.6338 |
0.0000 |
|
-0.7785 |
-0.4462 |
1.6338 |
| H8 |
1.4966 |
1.6273 |
-0.8344 |
|
-1.7133 |
-0.0202 |
1.6273 |
| H9 |
1.4966 |
1.6273 |
0.8344 |
|
-0.8835 |
-1.4681 |
1.6273 |
| C10 |
0.8379 |
-0.8815 |
0.0000 |
|
-0.7270 |
-0.4167 |
-0.8815 |
| C11 |
-0.8737 |
0.5196 |
-1.2661 |
|
0.1285 |
1.5329 |
0.5196 |
| C12 |
-0.8737 |
0.5196 |
1.2661 |
|
1.3876 |
-0.6640 |
0.5196 |
| H13 |
-0.2425 |
0.4859 |
-2.1639 |
|
-0.8656 |
1.9980 |
0.4859 |
| H14 |
-0.2425 |
0.4859 |
2.1639 |
|
1.2865 |
-1.7568 |
0.4859 |
| H15 |
-1.5811 |
-0.3156 |
1.3031 |
|
2.0197 |
-0.3443 |
-0.3156 |
| H16 |
-1.5811 |
-0.3156 |
-1.3031 |
|
0.7238 |
1.9168 |
-0.3156 |
| H17 |
-1.4251 |
1.4641 |
-1.2590 |
|
0.6103 |
1.8010 |
1.4641 |
| H18 |
-1.4251 |
1.4641 |
1.2590 |
|
1.8625 |
-0.3837 |
1.4641 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
N4 |
H5 |
H6 |
N7 |
H8 |
H9 |
C10 |
C11 |
C12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.1649 |
2.1649 |
2.6075 |
2.8779 |
2.8779 |
1.4991 |
2.0887 |
2.0887 |
1.5587 |
1.5407 |
1.5407 |
2.1781 |
2.1781 |
2.1813 |
2.1813 |
2.1632 |
2.1632 |
| H2 |
2.1649 |
| 1.7743 |
2.1034 |
2.4210 |
2.9717 |
2.7186 |
3.0312 |
2.4955 |
1.0988 |
3.4827 |
2.7635 |
3.7589 |
2.5398 |
3.1441 |
3.8092 |
4.3032 |
3.7483 |
| H3 |
2.1649 |
1.7743 |
| 2.1034 |
2.9717 |
2.4210 |
2.7186 |
2.4955 |
3.0312 |
1.0988 |
2.7635 |
3.4827 |
2.5398 |
3.7589 |
3.8092 |
3.1441 |
3.7483 |
4.3032 |
| N4 |
2.6075 |
2.1034 |
2.1034 |
|
1.0217 |
1.0217 |
3.8902 |
4.1353 |
4.1353 |
1.4896 |
3.1293 |
3.1293 |
3.4448 |
3.4448 |
2.8213 |
2.8213 |
4.1383 |
4.1383 |
| H5 |
2.8779 |
2.4210 |
2.9717 |
1.0217 |
| 1.6739 |
4.2314 |
4.6859 |
4.3777 |
2.0954 |
3.5222 |
2.8579 |
4.0870 |
3.0756 |
2.2980 |
3.1053 |
4.3922 |
3.8828 |
| H6 |
2.8779 |
2.9717 |
2.4210 |
1.0217 |
1.6739 |
| 4.2314 |
4.3777 |
4.6859 |
2.0954 |
2.8579 |
3.5222 |
3.0756 |
4.0870 |
3.1053 |
2.2980 |
3.8828 |
4.3922 |
| N7 |
1.4991 |
2.7186 |
2.7186 |
3.8902 |
4.2314 |
4.2314 |
|
1.0273 |
1.0273 |
2.5160 |
2.4456 |
2.4456 |
2.7017 |
2.7017 |
3.4118 |
3.4118 |
2.6471 |
2.6471 |
| H8 |
2.0887 |
3.0312 |
2.4955 |
4.1353 |
4.6859 |
4.3777 |
1.0273 |
| 1.6688 |
2.7247 |
2.6517 |
3.3552 |
2.4688 |
3.6493 |
4.2209 |
3.6697 |
2.9568 |
3.5979 |
| H9 |
2.0887 |
2.4955 |
3.0312 |
4.1353 |
4.3777 |
4.6859 |
1.0273 |
1.6688 |
| 2.7247 |
3.3552 |
2.6517 |
3.6493 |
2.4688 |
3.6697 |
4.2209 |
3.5979 |
2.9568 |
| C10 |
1.5587 |
1.0988 |
1.0988 |
1.4896 |
2.0954 |
2.0954 |
2.5160 |
2.7247 |
2.7247 |
| 2.5487 |
2.5487 |
2.7785 |
2.7785 |
2.8054 |
2.8054 |
3.4940 |
3.4940 |
| C11 |
1.5407 |
3.4827 |
2.7635 |
3.1293 |
3.5222 |
2.8579 |
2.4456 |
2.6517 |
3.3552 |
2.5487 |
| 2.5321 |
1.0981 |
3.4877 |
2.7925 |
1.0951 |
1.0936 |
2.7517 |
| C12 |
1.5407 |
2.7635 |
3.4827 |
3.1293 |
2.8579 |
3.5222 |
2.4456 |
3.3552 |
2.6517 |
2.5487 |
2.5321 |
| 3.4877 |
1.0981 |
1.0951 |
2.7925 |
2.7517 |
1.0936 |
| H13 |
2.1781 |
3.7589 |
2.5398 |
3.4448 |
4.0870 |
3.0756 |
2.7017 |
2.4688 |
3.6493 |
2.7785 |
1.0981 |
3.4877 |
| 4.3279 |
3.8019 |
1.7820 |
1.7816 |
3.7512 |
| H14 |
2.1781 |
2.5398 |
3.7589 |
3.4448 |
3.0756 |
4.0870 |
2.7017 |
3.6493 |
2.4688 |
2.7785 |
3.4877 |
1.0981 |
4.3279 |
| 1.7820 |
3.8019 |
3.7512 |
1.7816 |
| H15 |
2.1813 |
3.1441 |
3.8092 |
2.8213 |
2.2980 |
3.1053 |
3.4118 |
4.2209 |
3.6697 |
2.8054 |
2.7925 |
1.0951 |
3.8019 |
1.7820 |
| 2.6061 |
3.1234 |
1.7870 |
| H16 |
2.1813 |
3.8092 |
3.1441 |
2.8213 |
3.1053 |
2.2980 |
3.4118 |
3.6697 |
4.2209 |
2.8054 |
1.0951 |
2.7925 |
1.7820 |
3.8019 |
2.6061 |
| 1.7870 |
3.1234 |
| H17 |
2.1632 |
4.3032 |
3.7483 |
4.1383 |
4.3922 |
3.8828 |
2.6471 |
2.9568 |
3.5979 |
3.4940 |
1.0936 |
2.7517 |
1.7816 |
3.7512 |
3.1234 |
1.7870 |
| 2.5181 |
| H18 |
2.1632 |
3.7483 |
4.3032 |
4.1383 |
3.8828 |
4.3922 |
2.6471 |
3.5979 |
2.9568 |
3.4940 |
2.7517 |
1.0936 |
3.7512 |
1.7816 |
1.7870 |
3.1234 |
2.5181 |
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Maximum atom distance is 4.6859Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
N4 |
117.594 |
|
N7 |
C1 |
C10 |
110.717 |
|
N7 |
C1 |
C11 |
107.116 |
|
N7 |
C1 |
C12 |
107.116 |
|
C10 |
C1 |
C11 |
110.631 |
|
C10 |
C1 |
C12 |
110.631 |
|
C11 |
C1 |
C12 |
110.516 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N7 |
H8 |
110.124 |
|
C1 |
N7 |
H9 |
110.124 |
|
C1 |
C10 |
H2 |
107.846 |
|
C1 |
C10 |
H3 |
107.846 |
|
C1 |
C11 |
H13 |
110.134 |
|
C1 |
C11 |
H16 |
110.556 |
|
C1 |
C11 |
H17 |
109.222 |
|
C1 |
C12 |
H14 |
110.134 |
|
C1 |
C12 |
H15 |
110.556 |
|
C1 |
C12 |
H18 |
109.222 |
|
H2 |
C10 |
H3 |
107.681 |
|
H2 |
C10 |
N4 |
107.753 |
|
H3 |
C10 |
N4 |
107.753 |
|
H5 |
N4 |
H6 |
110.004 |
|
H5 |
N4 |
C10 |
111.754 |
|
H6 |
N4 |
C10 |
111.754 |
|
H8 |
N7 |
H9 |
108.623 |
|
H13 |
C11 |
H16 |
108.682 |
|
H13 |
C11 |
H17 |
108.754 |
|
H14 |
C12 |
H15 |
108.682 |
|
H14 |
C12 |
H18 |
108.754 |
|
H15 |
C12 |
H18 |
109.463 |
|
H16 |
C11 |
H17 |
109.463 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.