return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-) 1A C1

1910171554
InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3 INChIKey=ROSSIHMZZJOVOU-UHFFFAOYSA-N

BLYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0923 0.3780 0.3753   -2.1102 0.3084 0.3367
S2 0.8035 -0.6930 -0.3931   -0.7711 -0.7336 -0.3842
C3 -0.7001 0.1172 0.3614   0.6899 0.1536 0.3673
C4 -1.0474 1.5119 -0.2913   0.9938 1.5421 -0.3195
C5 -1.9170 -0.8739 0.2246   1.9451 -0.7939 0.2745
H6 3.0832 -0.0226 0.0820   -3.0810 -0.1375 0.0415
H7 2.0365 1.4333 0.0323   -2.0893 1.3552 -0.0349
H8 2.0334 0.3726 1.4850   -2.0671 0.3357 1.4467
H9 -0.5068 0.2827 1.4485   0.4749 0.3415 1.4466
H10 -0.2044 2.2234 -0.1808   0.1232 2.2238 -0.2402
H11 -1.6973 -1.8374 0.7275   1.7546 -1.7509 0.8012
H12 -1.2666 1.3951 -1.3717   1.2328 1.4040 -1.3933
H13 -1.9384 1.9550 0.2004   1.8604 2.0320 0.1714
H14 -2.8236 -0.4346 0.6887   2.8277 -0.3079 0.7381
H15 -2.1388 -1.0788 -0.8425   2.1898 -1.0195 -0.7834
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8435 2.8045 3.4040 4.2028 1.1084 1.1110 1.1112 2.8135 2.9983 4.4037 3.9203 4.3317 4.9924 4.6376
S2 1.8435 1.8672 2.8806 2.7956 2.4232 2.4945 2.4850 2.4618 3.0930 2.9697 3.0989 3.8577 3.7937 3.0013
C3 2.8045 1.8672 1.5786 1.5754 3.7961 3.0544 2.9664 1.1165 2.2307 2.2246 2.2266 2.2219 2.2183 2.2248
C4 3.4040 2.8806 1.5786 2.5913 4.4222 3.1019 3.7342 2.1978 1.1086 3.5607 1.1086 1.1100 2.8115 2.8648
C5 4.2028 2.7956 1.5754 2.5913 5.0741 4.5815 4.3298 2.1964 3.5624 1.1088 2.8495 2.8291 1.1092 1.1090
H6 1.1084 2.4232 3.7961 4.4222 5.0741 1.7937 1.7963 3.8533 3.9903 5.1539 4.8004 5.3983 5.9521 5.4074
H7 1.1110 2.4945 3.0544 3.1019 4.5815 1.7937 1.7987 3.1301 2.3858 5.0122 3.5894 4.0126 5.2479 4.9507
H8 1.1112 2.4850 2.9664 3.7342 4.3298 1.7963 1.7987 2.5420 3.3479 4.4018 4.4829 4.4642 4.9875 4.9931
H9 2.8135 2.4618 1.1165 2.1978 2.1964 3.8533 3.1301 2.5420 2.5520 2.5361 3.1255 2.5306 2.5416 3.1251
H10 2.9983 3.0930 2.2307 1.1086 3.5624 3.9903 2.3858 3.3479 2.5520 4.4209 1.7979 1.7956 3.8316 3.8839
H11 4.4037 2.9697 2.2246 3.5607 1.1088 5.1539 5.0122 4.4018 2.5361 4.4209 3.8783 3.8364 1.7994 1.7987
H12 3.9203 3.0989 2.2266 1.1086 2.8495 4.8004 3.5894 4.4829 3.1255 1.7979 3.8783 1.7990 3.1650 2.6761
H13 4.3317 3.8577 2.2219 1.1100 2.8291 5.3983 4.0126 4.4642 2.5306 1.7956 3.8364 1.7990 2.5946 3.2143
H14 4.9924 3.7937 2.2183 2.8115 1.1092 5.9521 5.2479 4.9875 2.5416 3.8316 1.7994 3.1650 2.5946 1.7968
H15 4.6376 3.0013 2.2248 2.8648 1.1090 5.4074 4.9507 4.9931 3.1251 3.8839 1.7987 2.6761 3.2143 1.7968
Maximum atom distance is 5.9521Å between atoms H6 and H14.
picture of Propane, 2-(methylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 C3 98.187 S2 C3 C4 113.169
S2 C3 C5 108.296 C4 C3 C5 110.489
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H6 107.739 S2 C1 H7 112.833
S2 C1 H8 112.108 S2 C3 H9 108.563
C3 C4 H10 111.013 C3 C4 H12 110.693
C3 C4 H13 110.249 C3 C5 H11 110.748
C3 C5 H14 110.235 C3 C5 H15 110.753
C4 C3 H9 108.042 C5 C3 H9 108.154
H6 C1 H7 107.844 H6 C1 H8 108.054
H7 C1 H8 108.078 H10 C4 H12 108.368
H10 C4 H13 108.064 H11 C5 H14 108.438
H11 C5 H15 108.392 H12 C4 H13 108.363
H14 C5 H15 108.193

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