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	hartrees
Energy at 0K	-211.881320
Energy at 298.15K	-211.892895
HF Energy	-211.143611
Nuclear repulsion energy	190.008054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3344	1.30
2	A'	3145	2995	61.88
3	A'	3113	2964	7.08
4	A'	3095	2948	42.34
5	A'	2976	2834	120.71
6	A'	1583	1507	0.72
7	A'	1559	1485	3.57
8	A'	1438	1369	2.20
9	A'	1361	1296	1.58
10	A'	1282	1221	0.45
11	A'	1264	1204	9.08
12	A'	1105	1052	0.84
13	A'	1035	986	7.92
14	A'	974	927	1.95
15	A'	934	889	16.81
16	A'	921	877	56.61
17	A'	794	756	21.04
18	A'	596	568	40.80
19	A'	309	294	4.90
20	A"	3126	2977	3.28
21	A"	3108	2959	66.47
22	A"	3085	2938	16.63
23	A"	2972	2830	33.79
24	A"	1565	1490	1.70
25	A"	1538	1465	0.79
26	A"	1475	1405	6.16
27	A"	1365	1300	9.69
28	A"	1339	1275	15.77
29	A"	1280	1219	6.08
30	A"	1232	1173	0.42
31	A"	1165	1110	9.95
32	A"	1134	1080	0.40
33	A"	963	917	0.20
34	A"	894	852	2.38
35	A"	642	611	0.71
36	A"	68	65	0.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.550	-1.091	0.000
H2	0.424	-2.104	0.000
C3	-0.106	-0.469	1.157
C4	-0.106	-0.469	-1.157
C5	-0.106	1.022	0.776
C6	-0.106	1.022	-0.776
H7	-1.146	-0.822	1.296
H8	-1.146	-0.822	-1.296
H9	0.448	-0.680	2.080
H10	0.448	-0.680	-2.080
H11	0.797	1.510	1.161
H12	0.797	1.510	-1.161
H13	-0.970	1.547	1.199
H14	-0.970	1.547	-1.199

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0208	1.4679	1.4679	2.3448	2.3448	2.1520	2.1520	2.1223	2.1223	2.8595	2.8595	3.2730	3.2730
H2	1.0208		2.0713	2.0713	3.2642	3.2642	2.4061	2.4061	2.5205	2.5205	3.8146	3.8146	4.0884	4.0884
C3	1.4679	2.0713		2.3131	1.5389	2.4414	1.1074	2.6875	1.0970	3.2900	2.1757	3.1789	2.1948	3.2193
C4	1.4679	2.0713	2.3131		2.4414	1.5389	2.6875	1.1074	3.2900	1.0970	3.1789	2.1757	3.2193	2.1948
C5	2.3448	3.2642	1.5389	2.4414		1.5529	2.1800	2.9628	2.2140	3.3706	1.0960	2.1926	1.0966	2.2195
C6	2.3448	3.2642	2.4414	1.5389	1.5529		2.9628	2.1800	3.3706	2.2140	2.1926	1.0960	2.2195	1.0966
H7	2.1520	2.4061	1.1074	2.6875	2.1800	2.9628		2.5924	1.7822	3.7361	3.0386	3.9055	2.3778	3.4454
H8	2.1520	2.4061	2.6875	1.1074	2.9628	2.1800	2.5924		3.7361	1.7822	3.9055	3.0386	3.4454	2.3778
H9	2.1223	2.5205	1.0970	3.2900	2.2140	3.3706	1.7822	3.7361		4.1592	2.4007	3.9271	2.7839	4.2100
H10	2.1223	2.5205	3.2900	1.0970	3.3706	2.2140	3.7361	1.7822	4.1592		3.9271	2.4007	4.2100	2.7839
H11	2.8595	3.8146	2.1757	3.1789	1.0960	2.1926	3.0386	3.9055	2.4007	3.9271		2.3223	1.7680	2.9487
H12	2.8595	3.8146	3.1789	2.1757	2.1926	1.0960	3.9055	3.0386	3.9271	2.4007	2.3223		2.9487	1.7680
H13	3.2730	4.0884	2.1948	3.2193	1.0966	2.2195	2.3778	3.4454	2.7839	4.2100	1.7680	2.9487		2.3980
H14	3.2730	4.0884	3.2193	2.1948	2.2195	1.0966	3.4454	2.3778	4.2100	2.7839	2.9487	1.7680	2.3980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.466	N1	C3	H7	112.612
N1	C3	H9	110.850	N1	C4	C6	102.466
N1	C4	H8	112.612	N1	C4	H10	110.850
H2	N1	C3	111.401	H2	N1	C4	111.401
C3	N1	C4	103.981	C3	C5	C6	104.299
C3	C5	H11	110.194	C3	C5	H13	111.671
C4	C6	C5	104.299	C4	C6	H12	110.194
C4	C6	H14	111.671	C5	C3	H7	109.852
C5	C3	H9	113.202	C5	C6	H12	110.548
C5	C6	H14	112.664	C6	C4	H8	109.852
C6	C4	H10	113.202	C6	C5	H11	110.548
C6	C5	H13	112.664	H7	C3	H9	107.890
H8	C4	H10	107.890	H11	C5	H13	107.488
H12	C6	H14	107.488

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)