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Geometry for C4H9N (Pyrrolidine) 1A' CS

1910171554
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 INChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N

BLYP/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5482 -1.1039 0.0000   0.0963 0.5396 -1.1039
H2 0.4144 -2.1251 0.0000   0.0728 0.4080 -2.1251
C3 -0.1045 -0.4743 1.1679   1.1314 -0.3080 -0.4743
C4 -0.1045 -0.4743 -1.1679   -1.1681 0.1023 -0.4743
C5 -0.1045 1.0324 0.7847   0.7541 -0.2407 1.0324
C6 -0.1045 1.0324 -0.7847   -0.7908 0.0349 1.0324
H7 -1.1600 -0.8231 1.3250   1.1007 -1.3746 -0.8231
H8 -1.1600 -0.8231 -1.3250   -1.5081 -0.9092 -0.8231
H9 0.4616 -0.6894 2.0968   2.1453 0.0862 -0.6894
H10 0.4616 -0.6894 -2.0968   -1.9832 0.8227 -0.6894
H11 0.8061 1.5299 1.1717   1.2950 0.5878 1.5299
H12 0.8061 1.5299 -1.1717   -1.0119 0.9994 1.5299
H13 -0.9798 1.5598 1.2116   1.0207 -1.1773 1.5598
H14 -0.9798 1.5598 -1.2116   -1.3649 -0.7518 1.5598
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0300 1.4786 1.4786 2.3676 2.3676 2.1800 2.1800 2.1392 2.1392 2.8942 2.8942 3.3012 3.3012
H2 1.0300 2.0877 2.0877 3.2947 3.2947 2.4351 2.4351 2.5417 2.5417 3.8582 3.8582 4.1220 4.1220
C3 1.4786 2.0877 2.3358 1.5547 2.4663 1.1227 2.7295 1.1089 3.3205 2.2014 3.2124 2.2148 3.2505
C4 1.4786 2.0877 2.3358 2.4663 1.5547 2.7295 1.1227 3.3205 1.1089 3.2124 2.2014 3.2505 2.2148
C5 2.3676 3.2947 1.5547 2.4663 1.5693 2.2020 3.0013 2.2376 3.4042 1.1075 2.2145 1.1075 2.2426
C6 2.3676 3.2947 2.4663 1.5547 1.5693 3.0013 2.2020 3.4042 2.2376 2.2145 1.1075 2.2426 1.1075
H7 2.1800 2.4351 1.1227 2.7295 2.2020 3.0013 2.6500 1.8009 3.7890 3.0701 3.9542 2.3924 3.4850
H8 2.1800 2.4351 2.7295 1.1227 3.0013 2.2020 2.6500 3.7890 1.8009 3.9542 3.0701 3.4850 2.3924
H9 2.1392 2.5417 1.1089 3.3205 2.2376 3.4042 1.8009 3.7890 4.1937 2.4290 3.9658 2.8143 4.2524
H10 2.1392 2.5417 3.3205 1.1089 3.4042 2.2376 3.7890 1.8009 4.1937 3.9658 2.4290 4.2524 2.8143
H11 2.8942 3.8582 2.2014 3.2124 1.1075 2.2145 3.0701 3.9542 2.4290 3.9658 2.3433 1.7866 2.9783
H12 2.8942 3.8582 3.2124 2.2014 2.2145 1.1075 3.9542 3.0701 3.9658 2.4290 2.3433 2.9783 1.7866
H13 3.3012 4.1220 2.2148 3.2505 1.1075 2.2426 2.3924 3.4850 2.8143 4.2524 1.7866 2.9783 2.4232
H14 3.3012 4.1220 3.2505 2.2148 2.2426 1.1075 3.4850 2.3924 4.2524 2.8143 2.9783 1.7866 2.4232
Maximum atom distance is 4.2524Å between atoms H9 and H14.
picture of Pyrrolidine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C5 102.590 N1 C4 C6 102.590
C3 N1 C4 104.343 C3 C5 C6 104.271
C4 C6 C5 104.271
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 113.153 N1 C3 H9 110.714
N1 C4 H8 113.153 N1 C4 H10 110.714
H2 N1 C3 111.401 H2 N1 C4 111.401
C3 C5 H11 110.441 C3 C5 H13 111.498
C4 C6 H12 110.441 C4 C6 H14 111.498
C5 C3 H7 109.609 C5 C3 H9 113.237
C5 C6 H12 110.452 C5 C6 H14 112.675
C6 C4 H8 109.609 C6 C4 H10 113.237
C6 C5 H11 110.452 C6 C5 H13 112.675
H7 C3 H9 107.604 H8 C4 H10 107.604
H11 C5 H13 107.530 H12 C6 H14 107.530

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