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	hartrees
Energy at 0K	-211.760128
Energy at 298.15K	-211.771795
HF Energy	-211.145010
Nuclear repulsion energy	191.036272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3385	0.65
2	A'	3244	3003	65.66
3	A'	3211	2973	7.31
4	A'	3192	2956	44.67
5	A'	3078	2849	126.01
6	A'	1632	1511	0.66
7	A'	1606	1486	3.51
8	A'	1489	1379	2.48
9	A'	1407	1303	1.83
10	A'	1328	1229	1.05
11	A'	1305	1208	10.13
12	A'	1136	1051	0.52
13	A'	1061	983	5.62
14	A'	1004	930	8.03
15	A'	959	888	13.82
16	A'	942	873	59.89
17	A'	816	755	21.89
18	A'	610	565	44.68
19	A'	309	286	4.81
20	A"	3224	2984	4.28
21	A"	3205	2967	70.24
22	A"	3181	2945	17.62
23	A"	3073	2845	36.09
24	A"	1614	1494	2.24
25	A"	1583	1466	0.73
26	A"	1529	1415	8.02
27	A"	1413	1308	10.96
28	A"	1391	1287	18.78
29	A"	1324	1226	5.84
30	A"	1277	1182	0.44
31	A"	1208	1118	10.21
32	A"	1173	1086	0.50
33	A"	990	917	0.16
34	A"	921	853	2.34
35	A"	663	614	0.80
36	A"	64	59	0.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.534	-1.091	0.000
H2	0.418	-2.094	0.000
C3	-0.103	-0.467	1.153
C4	-0.103	-0.467	-1.153
C5	-0.103	1.018	0.773
C6	-0.103	1.018	-0.773
H7	-1.134	-0.815	1.303
H8	-1.134	-0.815	-1.303
H9	0.455	-0.674	2.065
H10	0.455	-0.674	-2.065
H11	0.793	1.504	1.154
H12	0.793	1.504	-1.154
H13	-0.961	1.541	1.192
H14	-0.961	1.541	-1.192

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0106	1.4573	1.4573	2.3346	2.3346	2.1346	2.1346	2.1077	2.1077	2.8512	2.8512	3.2526	3.2526
H2	1.0106		2.0612	2.0612	3.2491	3.2491	2.3962	2.3962	2.5062	2.5062	3.7973	3.7973	4.0663	4.0663
C3	1.4573	2.0612		2.3056	1.5328	2.4320	1.0987	2.6861	1.0888	3.2720	2.1646	3.1635	2.1835	3.2040
C4	1.4573	2.0612	2.3056		2.4320	1.5328	2.6861	1.0987	3.2720	1.0888	3.1635	2.1646	3.2040	2.1835
C5	2.3346	3.2491	1.5328	2.4320		1.5463	2.1690	2.9553	2.2009	3.3509	1.0879	2.1801	1.0885	2.2073
C6	2.3346	3.2491	2.4320	1.5328	1.5463		2.9553	2.1690	3.3509	2.2009	2.1801	1.0879	2.2073	1.0885
H7	2.1346	2.3962	1.0987	2.6861	2.1690	2.9553		2.6057	1.7677	3.7262	3.0187	3.8893	2.3645	3.4358
H8	2.1346	2.3962	2.6861	1.0987	2.9553	2.1690	2.6057		3.7262	1.7677	3.8893	3.0187	3.4358	2.3645
H9	2.1077	2.5062	1.0888	3.2720	2.2009	3.3509	1.7677	3.7262		4.1293	2.3848	3.9011	2.7697	4.1855
H10	2.1077	2.5062	3.2720	1.0888	3.3509	2.2009	3.7262	1.7677	4.1293		3.9011	2.3848	4.1855	2.7697
H11	2.8512	3.7973	2.1646	3.1635	1.0879	2.1801	3.0187	3.8893	2.3848	3.9011		2.3082	1.7548	2.9297
H12	2.8512	3.7973	3.1635	2.1646	2.1801	1.0879	3.8893	3.0187	3.9011	2.3848	2.3082		2.9297	1.7548
H13	3.2526	4.0663	2.1835	3.2040	1.0885	2.2073	2.3645	3.4358	2.7697	4.1855	1.7548	2.9297		2.3846
H14	3.2526	4.0663	3.2040	2.1835	2.2073	1.0885	3.4358	2.3645	4.1855	2.7697	2.9297	1.7548	2.3846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.634	N1	C3	H7	112.498
N1	C3	H9	110.921	N1	C4	C6	102.634
N1	C4	H8	112.498	N1	C4	H10	110.921
H2	N1	C3	112.006	H2	N1	C4	112.006
C3	N1	C4	104.571	C3	C5	C6	104.341
C3	C5	H11	110.217	C3	C5	H13	111.691
C4	C6	C5	104.341	C4	C6	H12	110.217
C4	C6	H14	111.691	C5	C3	H7	109.924
C5	C3	H9	113.083	C5	C6	H12	110.498
C5	C6	H14	112.651	C6	C4	H8	109.924
C6	C4	H10	113.083	C6	C5	H11	110.498
C6	C5	H13	112.651	H7	C3	H9	107.818
H8	C4	H10	107.818	H11	C5	H13	107.467
H12	C6	H14	107.467

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: CISD/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)