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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 C4H12N2 (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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3720 |
0.2228 |
0.0000 |
|
0.1209 |
-0.3518 |
0.2228 |
| H2 |
1.5059 |
0.8173 |
0.8803 |
|
0.3429 |
1.7102 |
0.8173 |
| H3 |
1.5059 |
0.8173 |
-0.8803 |
|
-1.3220 |
1.1379 |
0.8173 |
| N4 |
1.8986 |
-1.0177 |
0.0000 |
|
-0.6172 |
1.7954 |
-1.0177 |
| H5 |
1.6717 |
-1.5756 |
0.8161 |
|
0.2283 |
1.8462 |
-1.5756 |
| H6 |
1.6717 |
-1.5756 |
-0.8161 |
|
-1.3153 |
1.3156 |
-1.5756 |
| N7 |
-0.9007 |
1.5927 |
0.0000 |
|
0.2928 |
-0.8518 |
1.5927 |
| H8 |
-0.5629 |
2.1004 |
-0.8139 |
|
-0.5867 |
-0.7969 |
2.1004 |
| H9 |
-0.5629 |
2.1004 |
0.8139 |
|
0.9526 |
-0.2677 |
2.1004 |
| C10 |
1.1763 |
0.2438 |
0.0000 |
|
-0.3824 |
1.1124 |
0.2438 |
| C11 |
-0.9007 |
-0.4704 |
-1.2531 |
|
-0.8922 |
-1.2592 |
-0.4704 |
| C12 |
-0.9007 |
-0.4704 |
1.2531 |
|
1.4779 |
-0.4444 |
-0.4704 |
| H13 |
-0.5420 |
0.0344 |
-2.1613 |
|
-1.8677 |
-1.2152 |
0.0344 |
| H14 |
-0.5420 |
0.0344 |
2.1613 |
|
2.2201 |
0.1901 |
0.0344 |
| H15 |
-0.5778 |
-1.5180 |
1.2981 |
|
1.4155 |
-0.1244 |
-1.5180 |
| H16 |
-0.5778 |
-1.5180 |
-1.2981 |
|
-1.0398 |
-0.9684 |
-1.5180 |
| H17 |
-1.9963 |
-0.4488 |
-1.2640 |
|
-0.5463 |
-2.2988 |
-0.4488 |
| H18 |
-1.9963 |
-0.4488 |
1.2640 |
|
1.8443 |
-1.4769 |
-0.4488 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
N4 |
H5 |
H6 |
N7 |
H8 |
H9 |
C10 |
C11 |
C12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.1574 |
2.1574 |
2.5873 |
2.8420 |
2.8420 |
1.4684 |
2.0552 |
2.0552 |
1.5484 |
1.5266 |
1.5266 |
2.1761 |
2.1761 |
2.1813 |
2.1813 |
2.1650 |
2.1650 |
| H2 |
2.1574 |
| 1.7605 |
2.0727 |
2.3995 |
2.9379 |
2.6773 |
2.9658 |
2.4352 |
1.1011 |
3.4642 |
2.7548 |
3.7493 |
2.5392 |
3.1575 |
3.8132 |
4.2972 |
3.7437 |
| H3 |
2.1574 |
1.7605 |
| 2.0727 |
2.9379 |
2.3995 |
2.6773 |
2.4352 |
2.9658 |
1.1011 |
2.7548 |
3.4642 |
2.5392 |
3.7493 |
3.8132 |
3.1575 |
3.7437 |
4.2972 |
| N4 |
2.5873 |
2.0727 |
2.0727 |
|
1.0143 |
1.0143 |
3.8275 |
4.0550 |
4.0550 |
1.4536 |
3.1154 |
3.1154 |
3.4255 |
3.4255 |
2.8404 |
2.8404 |
4.1341 |
4.1341 |
| H5 |
2.8420 |
2.3995 |
2.9379 |
1.0143 |
| 1.6322 |
4.1619 |
4.6003 |
4.3019 |
2.0546 |
3.4814 |
2.8336 |
4.0444 |
3.0499 |
2.3013 |
3.0877 |
4.3647 |
3.8632 |
| H6 |
2.8420 |
2.9379 |
2.3995 |
1.0143 |
1.6322 |
| 4.1619 |
4.3019 |
4.6003 |
2.0546 |
2.8336 |
3.4814 |
3.0499 |
4.0444 |
3.0877 |
2.3013 |
3.8632 |
4.3647 |
| N7 |
1.4684 |
2.6773 |
2.6773 |
3.8275 |
4.1619 |
4.1619 |
|
1.0170 |
1.0170 |
2.4766 |
2.4139 |
2.4139 |
2.6885 |
2.6885 |
3.3861 |
3.3861 |
2.6393 |
2.6393 |
| H8 |
2.0552 |
2.9658 |
2.4352 |
4.0550 |
4.6003 |
4.3019 |
1.0170 |
| 1.6277 |
2.6710 |
2.6298 |
3.3159 |
2.4666 |
3.6222 |
4.1897 |
3.6507 |
2.9590 |
3.5875 |
| H9 |
2.0552 |
2.4352 |
2.9658 |
4.0550 |
4.3019 |
4.6003 |
1.0170 |
1.6277 |
| 2.6710 |
3.3159 |
2.6298 |
3.6222 |
2.4666 |
3.6507 |
4.1897 |
3.5875 |
2.9590 |
| C10 |
1.5484 |
1.1011 |
1.1011 |
1.4536 |
2.0546 |
2.0546 |
2.4766 |
2.6710 |
2.6710 |
| 2.5287 |
2.5287 |
2.7690 |
2.7690 |
2.8046 |
2.8046 |
3.4846 |
3.4846 |
| C11 |
1.5266 |
3.4642 |
2.7548 |
3.1154 |
3.4814 |
2.8336 |
2.4139 |
2.6298 |
3.3159 |
2.5287 |
| 2.5062 |
1.0992 |
3.4701 |
2.7768 |
1.0972 |
1.0959 |
2.7453 |
| C12 |
1.5266 |
2.7548 |
3.4642 |
3.1154 |
2.8336 |
3.4814 |
2.4139 |
3.3159 |
2.6298 |
2.5287 |
2.5062 |
| 3.4701 |
1.0992 |
1.0972 |
2.7768 |
2.7453 |
1.0959 |
| H13 |
2.1761 |
3.7493 |
2.5392 |
3.4255 |
4.0444 |
3.0499 |
2.6885 |
2.4666 |
3.6222 |
2.7690 |
1.0992 |
3.4701 |
| 4.3225 |
3.7919 |
1.7766 |
1.7758 |
3.7525 |
| H14 |
2.1761 |
2.5392 |
3.7493 |
3.4255 |
3.0499 |
4.0444 |
2.6885 |
3.6222 |
2.4666 |
2.7690 |
3.4701 |
1.0992 |
4.3225 |
| 1.7766 |
3.7919 |
3.7525 |
1.7758 |
| H15 |
2.1813 |
3.1575 |
3.8132 |
2.8404 |
2.3013 |
3.0877 |
3.3861 |
4.1897 |
3.6507 |
2.8046 |
2.7768 |
1.0972 |
3.7919 |
1.7766 |
| 2.5963 |
3.1177 |
1.7766 |
| H16 |
2.1813 |
3.8132 |
3.1575 |
2.8404 |
3.0877 |
2.3013 |
3.3861 |
3.6507 |
4.1897 |
2.8046 |
1.0972 |
2.7768 |
1.7766 |
3.7919 |
2.5963 |
| 1.7766 |
3.1177 |
| H17 |
2.1650 |
4.2972 |
3.7437 |
4.1341 |
4.3647 |
3.8632 |
2.6393 |
2.9590 |
3.5875 |
3.4846 |
1.0959 |
2.7453 |
1.7758 |
3.7525 |
3.1177 |
1.7766 |
| 2.5280 |
| H18 |
2.1650 |
3.7437 |
4.2972 |
4.1341 |
3.8632 |
4.3647 |
2.6393 |
3.5875 |
2.9590 |
3.4846 |
2.7453 |
1.0959 |
3.7525 |
1.7758 |
1.7766 |
3.1177 |
2.5280 |
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Maximum atom distance is 4.6003Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
N4 |
119.018 |
|
N7 |
C1 |
C10 |
110.329 |
|
N7 |
C1 |
C11 |
107.394 |
|
N7 |
C1 |
C12 |
107.394 |
|
C10 |
C1 |
C11 |
110.638 |
|
C10 |
C1 |
C12 |
110.638 |
|
C11 |
C1 |
C12 |
110.345 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N7 |
H8 |
110.248 |
|
C1 |
N7 |
H9 |
110.248 |
|
C1 |
C10 |
H2 |
107.838 |
|
C1 |
C10 |
H3 |
107.838 |
|
C1 |
C11 |
H13 |
110.895 |
|
C1 |
C11 |
H16 |
111.429 |
|
C1 |
C11 |
H17 |
110.210 |
|
C1 |
C12 |
H14 |
110.895 |
|
C1 |
C12 |
H15 |
111.429 |
|
C1 |
C12 |
H18 |
110.210 |
|
H2 |
C10 |
H3 |
106.155 |
|
H2 |
C10 |
N4 |
107.656 |
|
H3 |
C10 |
N4 |
107.656 |
|
H5 |
N4 |
H6 |
107.147 |
|
H5 |
N4 |
C10 |
111.482 |
|
H6 |
N4 |
C10 |
111.482 |
|
H8 |
N7 |
H9 |
106.317 |
|
H13 |
C11 |
H16 |
107.972 |
|
H13 |
C11 |
H17 |
107.998 |
|
H14 |
C12 |
H15 |
107.972 |
|
H14 |
C12 |
H18 |
107.998 |
|
H15 |
C12 |
H18 |
108.218 |
|
H16 |
C11 |
H17 |
108.218 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.