Table 3.

CGenFF equilibrium geometry of pyrrolidine compared to MP2 level.

Coordinate	MP2	CGenFF	difference	Coordinate	MP2	CGenFF	difference
bond lengths/Å				angles/°
C5-H51	1.10	1.10	0.01	C5-N1-H1	108	110	2
C5-H52	1.09	1.10	0.01	H1-N1-C2	108	110	3
N1-H1	1.02	1.02	0.00	N1-C2-H21	108	109	2
C2-H21	1.10	1.10	0.01	H21-C2-C3	110	112	2
C2-H22	1.09	1.10	0.01	N1-C2-H22	111	112	1
C3-H31	1.09	1.10	0.00	H22-C2-C3	114	113	−1
C3-H32	1.10	1.10	0.01	H21-C2-H22	108	107	0
C4-H41	1.09	1.10	0.00	C2-C3-H31	113	112	−1
C4-H42	1.09	1.10	0.01	H31-C3-C4	113	112	−1
C5-N1	1.47	1.48	0.01	C2-C3-H32	110	111	1
N1-C2	1.47	1.48	0.01	H32-C3-C4	111	111	0
C2-C3	1.54	1.52	−0.01	H31-C3-H32	107	107	−1
C3-C4	1.55	1.54	−0.01	C3-C4-H41	112	112	0
C4-C5	1.55	1.52	−0.03	H41-C4-C5	111	112	0
				C3-C4-H42	111	111	0
				H42-C4-C5	111	111	0
				H41-C4-H42	107	107	0
				C4-C5-H51	110	112	2
dihedrals/°				H51-C5-N1	108	109	2
C2-C3-C4-C5	9	0	−9	C4-C5-H52	114	113	0
N1-C2-C3-C4	−31	−28	3	H52-C5-N1	110	112	1
				H51-C5-H52	107	107	0
				C5-N1-C2	103	102	−1
				N1-C2-C3	106	103	−3
				C2-C3-C4	104	105	1
improper dihedrals/°				C3-C4-C5	104	105	0
C5-C2-H1-N1	44	42	−2	C4-C5-N1	108	103	−5