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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
Maximum atom distance is 6.0623Å between atoms H3 and H5.
picture of 1,2-Butanediamine
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.