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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
B97D3/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
1.9564 |
-0.6375 |
-0.6545 |
|
1.9664 |
-0.6201 |
-0.6409 |
H2 |
1.8048 |
0.1468 |
-1.2948 |
|
1.8131 |
0.1640 |
-1.2810 |
H3 |
2.9664 |
-0.7800 |
-0.5961 |
|
2.9771 |
-0.7543 |
-0.5752 |
C4 |
-2.4185 |
-0.3325 |
-0.1145 |
|
-2.4148 |
-0.3524 |
-0.1331 |
H5 |
-3.0589 |
-1.1654 |
-0.4396 |
|
-3.0457 |
-1.1901 |
-0.4644 |
H6 |
-2.7765 |
-0.0024 |
0.8741 |
|
-2.7828 |
-0.0270 |
0.8534 |
H7 |
-2.5833 |
0.4914 |
-0.8263 |
|
-2.5811 |
0.4713 |
-0.8448 |
N8 |
0.0283 |
1.4964 |
-0.3402 |
|
0.0184 |
1.4972 |
-0.3375 |
H9 |
0.5243 |
2.2442 |
0.1524 |
|
0.5044 |
2.2482 |
0.1600 |
H10 |
-0.9231 |
1.8429 |
-0.4751 |
|
-0.9349 |
1.8359 |
-0.4790 |
C11 |
-0.9460 |
-0.7636 |
-0.0624 |
|
-0.9391 |
-0.7713 |
-0.0707 |
H12 |
-0.8549 |
-1.6692 |
0.5584 |
|
-0.8451 |
-1.6772 |
0.5493 |
H13 |
-0.5876 |
-1.0341 |
-1.0646 |
|
-0.5711 |
-1.0371 |
-1.0706 |
C14 |
1.4425 |
-0.2198 |
0.6551 |
|
1.4393 |
-0.2089 |
0.6655 |
H15 |
2.0439 |
0.5780 |
1.1485 |
|
2.0304 |
0.5930 |
1.1647 |
H16 |
1.4518 |
-1.0851 |
1.3378 |
|
1.4508 |
-1.0752 |
1.3468 |
C17 |
-0.0019 |
0.2978 |
0.5272 |
|
-0.0083 |
0.2969 |
0.5277 |
H18 |
-0.3555 |
0.5292 |
1.5560 |
|
-0.3715 |
0.5236 |
1.5542 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
H7 |
N8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
C17 |
H18 |
N1 |
|
1.0238 |
1.0217 |
4.4186 |
5.0475 |
5.0139 |
4.6811 |
2.8931 |
3.3176 |
3.8047 |
2.9648 |
3.2309 |
2.6072 |
1.4675 |
2.1762 |
2.1034 |
2.4710 |
3.4047 |
H2 |
1.0238 |
| 1.6421 |
4.4113 |
5.1097 |
5.0709 |
4.4265 |
2.4267 |
2.8519 |
3.3151 |
3.1487 |
3.7157 |
2.6779 |
2.0168 |
2.4926 |
2.9279 |
2.5703 |
3.5972 |
H3 |
1.0217 |
1.6421 |
| 5.4249 |
6.0396 |
5.9788 |
5.6981 |
3.7256 |
3.9585 |
4.6928 |
3.9486 |
4.0897 |
3.5937 |
2.0498 |
2.3956 |
2.4753 |
3.3517 |
4.1690 |
C4 |
4.4186 |
4.4113 |
5.4249 |
|
1.0998 |
1.1020 |
1.1011 |
3.0631 |
3.9205 |
2.6643 |
1.5352 |
2.1644 |
2.1788 |
3.9386 |
4.7262 |
4.2018 |
2.5786 |
2.7909 |
H5 |
5.0475 |
5.1097 |
6.0396 |
1.0998 |
| 1.7772 |
1.7665 |
4.0775 |
4.9815 |
3.6895 |
2.1836 |
2.4713 |
2.5524 |
4.7281 |
5.6214 |
4.8489 |
3.5243 |
3.7633 |
H6 |
5.0139 |
5.0709 |
5.9788 |
1.1020 |
1.7772 |
| 1.7812 |
3.4040 |
4.0574 |
2.9428 |
2.1925 |
2.5633 |
3.1006 |
4.2302 |
4.8629 |
4.3892 |
2.8122 |
2.5707 |
H7 |
4.6811 |
4.4265 |
5.6981 |
1.1011 |
1.7665 |
1.7812 |
| 2.8403 |
3.6997 |
2.1694 |
2.1999 |
3.0941 |
2.5232 |
4.3483 |
5.0318 |
4.8426 |
2.9212 |
3.2619 |
N8 |
2.8931 |
2.4267 |
3.7256 |
3.0631 |
4.0775 |
3.4040 |
2.8403 |
|
1.0236 |
1.0215 |
2.4767 |
3.4072 |
2.7033 |
2.4363 |
2.6688 |
3.3921 |
1.4798 |
2.1629 |
H9 |
3.3176 |
2.8519 |
3.9585 |
3.9205 |
4.9815 |
4.0574 |
3.6997 |
1.0236 |
| 1.6278 |
3.3548 |
4.1692 |
3.6694 |
2.6771 |
2.4654 |
3.6537 |
2.0508 |
2.3844 |
H10 |
3.8047 |
3.3151 |
4.6928 |
2.6643 |
3.6895 |
2.9428 |
2.1694 |
1.0215 |
1.6278 |
| 2.6390 |
3.6617 |
2.9558 |
3.3358 |
3.6110 |
4.1833 |
2.0593 |
2.4846 |
C11 |
2.9648 |
3.1487 |
3.9486 |
1.5352 |
2.1836 |
2.1925 |
2.1999 |
2.4767 |
3.3548 |
2.6390 |
|
1.1018 |
1.0982 |
2.5525 |
3.4936 |
2.7952 |
1.5380 |
2.1539 |
H12 |
3.2309 |
3.7157 |
4.0897 |
2.1644 |
2.4713 |
2.5633 |
3.0941 |
3.4072 |
4.1692 |
3.6617 |
1.1018 |
| 1.7633 |
2.7182 |
3.7150 |
2.5039 |
2.1442 |
2.4653 |
H13 |
2.6072 |
2.6779 |
3.5937 |
2.1788 |
2.5524 |
3.1006 |
2.5232 |
2.7033 |
3.6694 |
2.9558 |
1.0982 |
1.7633 |
| 2.7824 |
3.7976 |
3.1517 |
2.1566 |
3.0603 |
C14 |
1.4675 |
2.0168 |
2.0498 |
3.9386 |
4.7281 |
4.2302 |
4.3483 |
2.4363 |
2.6771 |
3.3358 |
2.5525 |
2.7182 |
2.7824 |
|
1.1142 |
1.1023 |
1.5396 |
2.1460 |
H15 |
2.1762 |
2.4926 |
2.3956 |
4.7262 |
5.6214 |
4.8629 |
5.0318 |
2.6688 |
2.4654 |
3.6110 |
3.4936 |
3.7150 |
3.7976 |
1.1142 |
| 1.7754 |
2.1563 |
2.4342 |
H16 |
2.1034 |
2.9279 |
2.4753 |
4.2018 |
4.8489 |
4.3892 |
4.8426 |
3.3921 |
3.6537 |
4.1833 |
2.7952 |
2.5039 |
3.1517 |
1.1023 |
1.7754 |
| 2.1639 |
2.4330 |
C17 |
2.4710 |
2.5703 |
3.3517 |
2.5786 |
3.5243 |
2.8122 |
2.9212 |
1.4798 |
2.0508 |
2.0593 |
1.5380 |
2.1442 |
2.1566 |
1.5396 |
2.1563 |
2.1639 |
|
1.1122 |
H18 |
3.4047 |
3.5972 |
4.1690 |
2.7909 |
3.7633 |
2.5707 |
3.2619 |
2.1629 |
2.3844 |
2.4846 |
2.1539 |
2.4653 |
3.0603 |
2.1460 |
2.4342 |
2.4330 |
1.1122 |
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Maximum atom distance is 6.0396Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C14 |
C17 |
111.151 |
|
C4 |
C11 |
C17 |
114.353 |
N8 |
C17 |
C11 |
110.589 |
|
N8 |
C17 |
C14 |
107.781 |
C11 |
C17 |
C14 |
112.520 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C14 |
H15 |
113.843 |
|
N1 |
C14 |
H16 |
108.827 |
H2 |
N1 |
H3 |
107.115 |
|
H2 |
N1 |
C14 |
106.957 |
H3 |
N1 |
C14 |
109.976 |
|
C4 |
C11 |
H12 |
108.986 |
C4 |
C11 |
H13 |
110.592 |
|
H5 |
C4 |
H6 |
107.590 |
H5 |
C4 |
H7 |
106.633 |
|
H5 |
C4 |
C11 |
110.907 |
H6 |
C4 |
H7 |
107.844 |
|
H6 |
C4 |
C11 |
111.437 |
H7 |
C4 |
C11 |
112.185 |
|
N8 |
C17 |
H18 |
111.936 |
H9 |
N8 |
H10 |
105.621 |
|
H9 |
N8 |
C17 |
109.103 |
H10 |
N8 |
C17 |
109.943 |
|
C11 |
C17 |
H18 |
107.254 |
H12 |
C11 |
H13 |
106.384 |
|
H12 |
C11 |
C17 |
107.548 |
H13 |
C11 |
C17 |
108.637 |
|
C14 |
C17 |
H18 |
106.752 |
H15 |
C14 |
H16 |
106.274 |
|
H15 |
C14 |
C17 |
107.640 |
H16 |
C14 |
C17 |
108.906 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.