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Geometry for C6H5NH2 (aniline) 1A' CS

1910171554
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 INChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N

HF/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0010 0.9265 0.0000   0.9265 0.0000 0.0027
C2 0.0065 0.2190 1.1952   0.2189 1.1952 0.0069
C3 0.0065 -1.1610 1.1894   -1.1610 1.1894 0.0044
C4 0.0066 -1.8650 0.0000   -1.8651 0.0000 0.0033
C5 0.0065 -1.1610 -1.1894   -1.1610 -1.1894 0.0044
C6 0.0065 0.2190 -1.1952   0.2189 -1.1952 0.0069
N7 0.0538 2.3218 0.0000   2.3217 0.0000 0.0580
H8 0.0136 0.7522 2.1288   0.7522 2.1288 0.0150
H9 0.0081 -1.6891 2.1253   -1.6891 2.1253 0.0051
H10 0.0069 -2.9384 0.0000   -2.9384 0.0000 0.0017
H11 0.0081 -1.6891 -2.1253   -1.6891 -2.1253 0.0051
H12 0.0136 0.7522 -2.1288   0.7522 -2.1288 0.0150
H13 -0.3148 2.7476 -0.8203   2.7481 -0.8203 -0.3098
H14 -0.3148 2.7476 0.8203   2.7481 0.8203 -0.3098
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3889 2.4026 2.7916 2.4026 1.3889 1.3963 2.1360 3.3703 3.8649 3.3703 2.1360 2.0221 2.0221
C2 1.3889 1.3800 2.4024 2.7551 2.3904 2.4192 1.0752 2.1227 3.3760 3.8297 3.3665 3.2495 2.5764
C3 2.4026 1.3800 1.3821 2.3787 2.7551 3.6806 2.1315 1.0747 2.1386 3.3565 3.8303 4.4067 3.9391
C4 2.7916 2.4024 1.3821 1.3821 2.4024 4.1871 3.3737 2.1326 1.0734 2.1326 3.3737 4.6960 4.6960
C5 2.4026 2.7551 2.3787 1.3821 1.3800 3.6806 3.8303 3.3565 2.1386 1.0747 2.1315 3.9391 4.4067
C6 1.3889 2.3904 2.7551 2.4024 1.3800 2.4192 3.3665 3.8297 3.3760 2.1227 1.0752 2.5764 3.2495
N7 1.3963 2.4192 3.6806 4.1871 3.6806 2.4192 2.6452 4.5395 5.2604 4.5395 2.6452 0.9950 0.9950
H8 2.1360 1.0752 2.1315 3.3737 3.8303 3.3665 2.6452 2.4414 4.2606 4.9049 4.2577 3.5759 2.4086
H9 3.3703 2.1227 1.0747 2.1326 3.3565 3.8297 4.5395 2.4414 2.4653 4.2507 4.9049 5.3353 4.6359
H10 3.8649 3.3760 2.1386 1.0734 2.1386 3.3760 5.2604 4.2606 2.4653 2.4653 4.2606 5.7539 5.7539
H11 3.3703 3.8297 3.3565 2.1326 1.0747 2.1227 4.5395 4.9049 4.2507 2.4653 2.4414 4.6359 5.3353
H12 2.1360 3.3665 3.8303 3.3737 2.1315 1.0752 2.6452 4.2577 4.9049 4.2606 2.4414 2.4086 3.5759
H13 2.0221 3.2495 4.4067 4.6960 3.9391 2.5764 0.9950 3.5759 5.3353 5.7539 4.6359 2.4086 1.6407
H14 2.0221 2.5764 3.9391 4.6960 4.4067 3.2495 0.9950 2.4086 4.6359 5.7539 5.3353 3.5759 1.6407
Maximum atom distance is 5.7539Å between atoms H10 and H13.
picture of aniline
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.384 C1 C6 C5 120.384
C2 C1 C6 118.746 C2 C1 N7 120.591
C2 C3 C4 120.865 C3 C4 C5 118.753
C4 C5 C6 120.865 C6 C1 N7 120.591
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.641 C1 C6 H12 119.641
C1 N7 H13 114.430 C1 N7 H14 114.430
C2 C3 H9 119.193 C3 C2 H8 119.974
C3 C4 H10 120.624 C4 C3 H9 119.942
C4 C5 H11 119.942 C5 C4 H10 120.624
C5 C6 H12 119.974 C6 C5 H11 119.193
H13 N7 H14 111.061

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