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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 (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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
2.0269 |
-0.6311 |
-0.6127 |
|
2.0354 |
-0.6152 |
-0.6004 |
| H2 |
1.9539 |
0.1103 |
-1.2765 |
|
1.9613 |
0.1267 |
-1.2636 |
| H3 |
2.9982 |
-0.8250 |
-0.4963 |
|
3.0074 |
-0.8021 |
-0.4779 |
| C4 |
-2.4331 |
-0.3564 |
-0.0948 |
|
-2.4297 |
-0.3743 |
-0.1112 |
| H5 |
-3.0530 |
-1.1833 |
-0.4195 |
|
-3.0414 |
-1.2052 |
-0.4412 |
| H6 |
-2.7653 |
-0.0691 |
0.8976 |
|
-2.7705 |
-0.0909 |
0.8795 |
| H7 |
-2.6386 |
0.4684 |
-0.7669 |
|
-2.6370 |
0.4500 |
-0.7834 |
| N8 |
0.0053 |
1.5140 |
-0.3284 |
|
-0.0038 |
1.5145 |
-0.3261 |
| H9 |
0.4865 |
2.2482 |
0.1487 |
|
0.4688 |
2.2515 |
0.1551 |
| H10 |
-0.9161 |
1.8552 |
-0.4924 |
|
-0.9266 |
1.8491 |
-0.4957 |
| C11 |
-0.9591 |
-0.7544 |
-0.0978 |
|
-0.9529 |
-0.7613 |
-0.1052 |
| H12 |
-0.8486 |
-1.6607 |
0.4888 |
|
-0.8394 |
-1.6676 |
0.4808 |
| H13 |
-0.6431 |
-0.9985 |
-1.1009 |
|
-0.6285 |
-1.0016 |
-1.1065 |
| C14 |
1.4269 |
-0.2128 |
0.6452 |
|
1.4242 |
-0.2032 |
0.6541 |
| H15 |
2.0100 |
0.5691 |
1.1346 |
|
1.9983 |
0.5823 |
1.1486 |
| H16 |
1.4246 |
-1.0599 |
1.3219 |
|
1.4238 |
-1.0513 |
1.3296 |
| C17 |
-0.0125 |
0.2973 |
0.4895 |
|
-0.0179 |
0.2965 |
0.4898 |
| H18 |
-0.3668 |
0.5221 |
1.4964 |
|
-0.3804 |
0.5171 |
1.4947 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
H7 |
N8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
C17 |
H18 |
| N1 |
|
0.9979 |
0.9973 |
4.4983 |
5.1134 |
5.0559 |
4.7958 |
2.9613 |
3.3531 |
3.8545 |
3.0326 |
3.2467 |
2.7390 |
1.4550 |
2.1199 |
2.0710 |
2.4971 |
3.3923 |
| H2 |
0.9979 |
| 1.6044 |
4.5673 |
5.2419 |
5.1991 |
4.6346 |
2.5820 |
2.9590 |
3.4492 |
3.2593 |
3.7559 |
2.8293 |
2.0187 |
2.4551 |
2.8985 |
2.6496 |
3.6393 |
| H3 |
0.9973 |
1.6044 |
| 5.4662 |
6.0623 |
5.9777 |
5.7896 |
3.8022 |
4.0212 |
4.7440 |
3.9780 |
4.0579 |
3.6952 |
2.0364 |
2.3623 |
2.4160 |
3.3609 |
4.1363 |
| C4 |
4.4983 |
4.5673 |
5.4662 |
|
1.0833 |
1.0853 |
1.0836 |
3.0820 |
3.9201 |
2.7112 |
1.5267 |
2.1336 |
2.1514 |
3.9329 |
4.7020 |
4.1694 |
2.5745 |
2.7519 |
| H5 |
5.1134 |
5.2419 |
6.0623 |
1.0833 |
| 1.7490 |
1.7379 |
4.0788 |
4.9625 |
3.7154 |
2.1614 |
2.4315 |
2.5112 |
4.7059 |
5.5786 |
4.8059 |
3.5019 |
3.7141 |
| H6 |
5.0559 |
5.1991 |
5.9777 |
1.0853 |
1.7490 |
| 1.7537 |
3.4184 |
4.0627 |
3.0091 |
2.1732 |
2.5247 |
3.0597 |
4.2023 |
4.8236 |
4.3263 |
2.8070 |
2.5419 |
| H7 |
4.7958 |
4.6346 |
5.7896 |
1.0836 |
1.7379 |
1.7537 |
| 2.8768 |
3.7111 |
2.2284 |
2.1825 |
3.0519 |
2.4991 |
4.3573 |
5.0235 |
4.8175 |
2.9162 |
3.2072 |
| N8 |
2.9613 |
2.5820 |
3.8022 |
3.0820 |
4.0788 |
3.4184 |
2.8768 |
|
0.9991 |
0.9961 |
2.4756 |
3.3876 |
2.7074 |
2.4394 |
2.6556 |
3.3709 |
1.4661 |
2.1100 |
| H9 |
3.3531 |
2.9590 |
4.0212 |
3.9201 |
4.9625 |
4.0627 |
3.7111 |
0.9991 |
|
1.5914 |
3.3416 |
4.1446 |
3.6577 |
2.6809 |
2.4724 |
3.6332 |
2.0423 |
2.3503 |
| H10 |
3.8545 |
3.4492 |
4.7440 |
2.7112 |
3.7154 |
3.0091 |
2.2284 |
0.9961 |
1.5914 |
| 2.6396 |
3.6509 |
2.9306 |
3.3257 |
3.5866 |
4.1555 |
2.0512 |
2.4564 |
| C11 |
3.0326 |
3.2593 |
3.9780 |
1.5267 |
2.1614 |
2.1732 |
2.1825 |
2.4756 |
3.3416 |
2.6396 |
|
1.0853 |
1.0797 |
2.5571 |
3.4766 |
2.7913 |
1.5320 |
2.1264 |
| H12 |
3.2467 |
3.7559 |
4.0579 |
2.1336 |
2.4315 |
2.5247 |
3.0519 |
3.3876 |
4.1446 |
3.6509 |
1.0853 |
| 1.7343 |
2.7016 |
3.6825 |
2.4945 |
2.1290 |
2.4519 |
| H13 |
2.7390 |
2.8293 |
3.6952 |
2.1514 |
2.5112 |
3.0597 |
2.4991 |
2.7074 |
3.6577 |
2.9306 |
1.0797 |
1.7343 |
| 2.8197 |
3.8071 |
3.1858 |
2.1462 |
3.0223 |
| C14 |
1.4550 |
2.0187 |
2.0364 |
3.9329 |
4.7059 |
4.2023 |
4.3573 |
2.4394 |
2.6809 |
3.3257 |
2.5571 |
2.7016 |
2.8197 |
|
1.0913 |
1.0842 |
1.5350 |
2.1171 |
| H15 |
2.1199 |
2.4551 |
2.3623 |
4.7020 |
5.5786 |
4.8236 |
5.0235 |
2.6556 |
2.4724 |
3.5866 |
3.4766 |
3.6825 |
3.8071 |
1.0913 |
| 1.7411 |
2.1403 |
2.4046 |
| H16 |
2.0710 |
2.8985 |
2.4160 |
4.1694 |
4.8059 |
4.3263 |
4.8175 |
3.3709 |
3.6332 |
4.1555 |
2.7913 |
2.4945 |
3.1858 |
1.0842 |
1.7411 |
| 2.1448 |
2.3963 |
| C17 |
2.4971 |
2.6496 |
3.3609 |
2.5745 |
3.5019 |
2.8070 |
2.9162 |
1.4661 |
2.0423 |
2.0512 |
1.5320 |
2.1290 |
2.1462 |
1.5350 |
2.1403 |
2.1448 |
|
1.0908 |
| H18 |
3.3923 |
3.6393 |
4.1363 |
2.7519 |
3.7141 |
2.5419 |
3.2072 |
2.1100 |
2.3503 |
2.4564 |
2.1264 |
2.4519 |
3.0223 |
2.1171 |
2.4046 |
2.3963 |
1.0908 |
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Maximum atom distance is 6.0623Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
C17 |
113.235 |
|
C4 |
C11 |
C17 |
114.637 |
|
N8 |
C17 |
C11 |
111.304 |
|
N8 |
C17 |
C14 |
108.722 |
|
C11 |
C17 |
C14 |
112.967 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
H15 |
111.928 |
|
N1 |
C14 |
H16 |
108.408 |
|
H2 |
N1 |
H3 |
107.052 |
|
H2 |
N1 |
C14 |
109.350 |
|
H3 |
N1 |
C14 |
110.893 |
|
C4 |
C11 |
H12 |
108.358 |
|
C4 |
C11 |
H13 |
110.085 |
|
H5 |
C4 |
H6 |
107.516 |
|
H5 |
C4 |
H7 |
106.650 |
|
H5 |
C4 |
C11 |
110.669 |
|
H6 |
C4 |
H7 |
107.912 |
|
H6 |
C4 |
C11 |
111.492 |
|
H7 |
C4 |
C11 |
112.353 |
|
N8 |
C17 |
H18 |
110.353 |
|
H9 |
N8 |
H10 |
105.809 |
|
H9 |
N8 |
C17 |
110.448 |
|
H10 |
N8 |
C17 |
111.400 |
|
C11 |
C17 |
H18 |
107.135 |
|
H12 |
C11 |
H13 |
106.470 |
|
H12 |
C11 |
C17 |
107.645 |
|
H13 |
C11 |
C17 |
109.299 |
|
C14 |
C17 |
H18 |
106.226 |
|
H15 |
C14 |
H16 |
106.317 |
|
H15 |
C14 |
C17 |
107.966 |
|
H16 |
C14 |
C17 |
108.719 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.