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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 C4H12N2 (1,2-Butanediamine)
1A C1
1910171554
InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3 INChIKey=ULEAQRIQMIQDPJ-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.9995 |
-0.6063 |
-0.6480 |
|
2.0087 |
-0.5911 |
-0.6335 |
| H2 |
1.8958 |
0.1942 |
-1.2769 |
|
1.9037 |
0.2089 |
-1.2628 |
| H3 |
2.9980 |
-0.8005 |
-0.5680 |
|
3.0080 |
-0.7780 |
-0.5462 |
| C4 |
-2.4270 |
-0.3348 |
-0.1119 |
|
-2.4235 |
-0.3527 |
-0.1299 |
| H5 |
-3.0686 |
-1.1529 |
-0.4668 |
|
-3.0565 |
-1.1754 |
-0.4900 |
| H6 |
-2.7795 |
-0.0477 |
0.8907 |
|
-2.7856 |
-0.0688 |
0.8702 |
| H7 |
-2.6006 |
0.5162 |
-0.7872 |
|
-2.5985 |
0.4973 |
-0.8061 |
| N8 |
0.0166 |
1.5015 |
-0.3175 |
|
0.0078 |
1.5018 |
-0.3167 |
| H9 |
0.4987 |
2.2547 |
0.1787 |
|
0.4807 |
2.2583 |
0.1834 |
| H10 |
-0.9318 |
1.8388 |
-0.4894 |
|
-0.9418 |
1.8320 |
-0.4955 |
| C11 |
-0.9564 |
-0.7631 |
-0.0880 |
|
-0.9501 |
-0.7701 |
-0.0954 |
| H12 |
-0.8586 |
-1.6866 |
0.5042 |
|
-0.8498 |
-1.6932 |
0.4971 |
| H13 |
-0.6097 |
-1.0069 |
-1.1009 |
|
-0.5941 |
-1.0108 |
-1.1058 |
| C14 |
1.4353 |
-0.2340 |
0.6546 |
|
1.4322 |
-0.2237 |
0.6650 |
| H15 |
2.0232 |
0.5475 |
1.1830 |
|
2.0103 |
0.5619 |
1.1981 |
| H16 |
1.4342 |
-1.1190 |
1.3111 |
|
1.4327 |
-1.1090 |
1.3211 |
| C17 |
-0.0090 |
0.2820 |
0.5177 |
|
-0.0149 |
0.2817 |
0.5178 |
| H18 |
-0.3716 |
0.4949 |
1.5457 |
|
-0.3866 |
0.4914 |
1.5431 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
H7 |
N8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
C17 |
H18 |
| N1 |
|
1.0233 |
1.0204 |
4.4671 |
5.1008 |
5.0516 |
4.7372 |
2.9128 |
3.3349 |
3.8205 |
3.0126 |
3.2655 |
2.6784 |
1.4675 |
2.1644 |
2.1025 |
2.4864 |
3.4128 |
| H2 |
1.0233 |
| 1.6453 |
4.5082 |
5.2074 |
5.1591 |
4.5345 |
2.4821 |
2.8838 |
3.3645 |
3.2350 |
3.7812 |
2.7842 |
2.0313 |
2.4885 |
2.9386 |
2.6186 |
3.6330 |
| H3 |
1.0204 |
1.6453 |
| 5.4640 |
6.0777 |
6.0062 |
5.7556 |
3.7751 |
4.0173 |
4.7345 |
3.9836 |
4.0998 |
3.6527 |
2.0634 |
2.4153 |
2.4653 |
3.3753 |
4.1833 |
| C4 |
4.4671 |
4.5082 |
5.4640 |
|
1.0987 |
1.1009 |
1.1001 |
3.0636 |
3.9179 |
2.6650 |
1.5318 |
2.1603 |
2.1753 |
3.9389 |
4.7179 |
4.1891 |
2.5736 |
2.7678 |
| H5 |
5.1008 |
5.2074 |
6.0777 |
1.0987 |
| 1.7742 |
1.7628 |
4.0727 |
4.9754 |
3.6765 |
2.1811 |
2.4722 |
2.5435 |
4.7316 |
5.6160 |
4.8412 |
3.5199 |
3.7470 |
| H6 |
5.0516 |
5.1591 |
6.0062 |
1.1009 |
1.7742 |
| 1.7791 |
3.4174 |
4.0688 |
2.9796 |
2.1894 |
2.5544 |
3.0975 |
4.2256 |
4.8482 |
4.3680 |
2.8149 |
2.5538 |
| H7 |
4.7372 |
4.5345 |
5.7556 |
1.1001 |
1.7628 |
1.7791 |
| 2.8357 |
3.6826 |
2.1501 |
2.1975 |
3.0910 |
2.5262 |
4.3509 |
5.0262 |
4.8328 |
2.9111 |
3.2267 |
| N8 |
2.9128 |
2.4821 |
3.7751 |
3.0636 |
4.0727 |
3.4174 |
2.8357 |
|
1.0228 |
1.0211 |
2.4755 |
3.4067 |
2.7015 |
2.4433 |
2.6811 |
3.3954 |
1.4784 |
2.1530 |
| H9 |
3.3349 |
2.8838 |
4.0173 |
3.9179 |
4.9754 |
4.0688 |
3.6826 |
1.0228 |
| 1.6327 |
3.3609 |
4.1812 |
3.6748 |
2.7014 |
2.4994 |
3.6796 |
2.0650 |
2.3922 |
| H10 |
3.8205 |
3.3645 |
4.7345 |
2.6650 |
3.6765 |
2.9796 |
2.1501 |
1.0211 |
1.6327 |
| 2.6327 |
3.6634 |
2.9283 |
3.3479 |
3.6326 |
4.1938 |
2.0711 |
2.5022 |
| C11 |
3.0126 |
3.2350 |
3.9836 |
1.5318 |
2.1811 |
2.1894 |
2.1975 |
2.4755 |
3.3609 |
2.6327 |
|
1.1014 |
1.0980 |
2.5596 |
3.4944 |
2.7927 |
1.5352 |
2.1432 |
| H12 |
3.2655 |
3.7812 |
4.0998 |
2.1603 |
2.4722 |
2.5544 |
3.0910 |
3.4067 |
4.1812 |
3.6634 |
1.1014 |
| 1.7607 |
2.7193 |
3.7090 |
2.4960 |
2.1442 |
2.4660 |
| H13 |
2.6784 |
2.7842 |
3.6527 |
2.1753 |
2.5435 |
3.0975 |
2.5262 |
2.7015 |
3.6748 |
2.9283 |
1.0980 |
1.7607 |
| 2.8038 |
3.8163 |
3.1635 |
2.1545 |
3.0523 |
| C14 |
1.4675 |
2.0313 |
2.0634 |
3.9389 |
4.7316 |
4.2256 |
4.3509 |
2.4433 |
2.7014 |
3.3479 |
2.5596 |
2.7193 |
2.8038 |
|
1.1116 |
1.1019 |
1.5398 |
2.1425 |
| H15 |
2.1644 |
2.4885 |
2.4153 |
4.7179 |
5.6160 |
4.8482 |
5.0262 |
2.6811 |
2.4994 |
3.6326 |
3.4944 |
3.7090 |
3.8163 |
1.1116 |
| 1.7722 |
2.1547 |
2.4226 |
| H16 |
2.1025 |
2.9386 |
2.4653 |
4.1891 |
4.8412 |
4.3680 |
4.8328 |
3.3954 |
3.6796 |
4.1938 |
2.7927 |
2.4960 |
3.1635 |
1.1019 |
1.7722 |
| 2.1622 |
2.4332 |
| C17 |
2.4864 |
2.6186 |
3.3753 |
2.5736 |
3.5199 |
2.8149 |
2.9111 |
1.4784 |
2.0650 |
2.0711 |
1.5352 |
2.1442 |
2.1545 |
1.5398 |
2.1547 |
2.1622 |
|
1.1106 |
| H18 |
3.4128 |
3.6330 |
4.1833 |
2.7678 |
3.7470 |
2.5538 |
3.2267 |
2.1530 |
2.3922 |
2.5022 |
2.1432 |
2.4660 |
3.0523 |
2.1425 |
2.4226 |
2.4332 |
1.1106 |
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Maximum atom distance is 6.0777Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
C17 |
111.517 |
|
C4 |
C11 |
C17 |
114.097 |
|
N8 |
C17 |
C11 |
110.445 |
|
N8 |
C17 |
C14 |
108.085 |
|
C11 |
C17 |
C14 |
112.692 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
H15 |
113.394 |
|
N1 |
C14 |
H16 |
108.997 |
|
H2 |
N1 |
H3 |
107.232 |
|
H2 |
N1 |
C14 |
107.946 |
|
H3 |
N1 |
C14 |
110.787 |
|
C4 |
C11 |
H12 |
109.151 |
|
C4 |
C11 |
H13 |
110.536 |
|
H5 |
C4 |
H6 |
107.540 |
|
H5 |
C4 |
H7 |
106.587 |
|
H5 |
C4 |
C11 |
110.948 |
|
H6 |
C4 |
H7 |
107.866 |
|
H6 |
C4 |
C11 |
111.477 |
|
H7 |
C4 |
C11 |
112.171 |
|
N8 |
C17 |
H18 |
111.743 |
|
H9 |
N8 |
H10 |
106.040 |
|
H9 |
N8 |
C17 |
109.968 |
|
H10 |
N8 |
C17 |
110.577 |
|
C11 |
C17 |
H18 |
107.111 |
|
H12 |
C11 |
H13 |
106.366 |
|
H12 |
C11 |
C17 |
107.691 |
|
H13 |
C11 |
C17 |
108.680 |
|
C14 |
C17 |
H18 |
106.753 |
|
H15 |
C14 |
H16 |
106.377 |
|
H15 |
C14 |
C17 |
107.615 |
|
H16 |
C14 |
C17 |
108.729 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.