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	hartrees
Energy at 0K	-211.827214
Energy at 298.15K	-211.838803
HF Energy	-211.144001
Nuclear repulsion energy	190.536470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3332	0.43
2	A'	3199	3016	45.80
3	A'	3157	2977	9.70
4	A'	3138	2959	34.35
5	A'	3014	2843	115.05
6	A'	1590	1500	0.79
7	A'	1568	1478	4.24
8	A'	1437	1355	1.95
9	A'	1362	1285	1.87
10	A'	1282	1209	0.67
11	A'	1266	1194	8.28
12	A'	1110	1046	0.74
13	A'	1039	980	6.42
14	A'	980	924	2.22
15	A'	940	887	6.75
16	A'	920	868	69.15
17	A'	798	752	22.56
18	A'	595	561	43.01
19	A'	317	299	4.87
20	A"	3181	2999	0.94
21	A"	3154	2974	53.23
22	A"	3130	2951	16.03
23	A"	3012	2841	35.28
24	A"	1572	1482	1.30
25	A"	1547	1459	0.90
26	A"	1468	1384	5.51
27	A"	1364	1286	9.58
28	A"	1338	1262	14.59
29	A"	1282	1209	7.68
30	A"	1231	1161	0.79
31	A"	1167	1101	10.01
32	A"	1138	1073	0.58
33	A"	970	915	0.31
34	A"	899	848	2.71
35	A"	638	602	0.64
36	A"	67	63	0.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.555	-1.081	0.000
H2	0.442	-2.094	0.000
C3	-0.107	-0.470	1.151
C4	-0.107	-0.470	-1.151
C5	-0.107	1.018	0.774
C6	-0.107	1.018	-0.774
H7	-1.145	-0.822	1.289
H8	-1.145	-0.822	-1.289
H9	0.446	-0.678	2.072
H10	0.446	-0.678	-2.072
H11	0.792	1.506	1.157
H12	0.792	1.506	-1.157
H13	-0.973	1.538	1.193
H14	-0.973	1.538	-1.193

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0194	1.4619	1.4619	2.3331	2.3331	2.1495	2.1495	2.1131	2.1131	2.8436	2.8436	3.2586	3.2586
H2	1.0194		2.0650	2.0650	3.2534	3.2534	2.4078	2.4078	2.5091	2.5091	3.7974	3.7974	4.0765	4.0765
C3	1.4619	2.0650		2.3019	1.5347	2.4330	1.1048	2.6749	1.0942	3.2763	2.1706	3.1686	2.1868	3.2057
C4	1.4619	2.0650	2.3019		2.4330	1.5347	2.6749	1.1048	3.2763	1.0942	3.1686	2.1706	3.2057	2.1868
C5	2.3331	3.2534	1.5347	2.4330		1.5483	2.1746	2.9531	2.2059	3.3587	1.0926	2.1858	1.0933	2.2116
C6	2.3331	3.2534	2.4330	1.5347	1.5483		2.9531	2.1746	3.3587	2.2059	2.1858	1.0926	2.2116	1.0933
H7	2.1495	2.4078	1.1048	2.6749	2.1746	2.9531		2.5781	1.7793	3.7211	3.0316	3.8934	2.3687	3.4300
H8	2.1495	2.4078	2.6749	1.1048	2.9531	2.1746	2.5781		3.7211	1.7793	3.8934	3.0316	3.4300	2.3687
H9	2.1131	2.5091	1.0942	3.2763	2.2059	3.3587	1.7793	3.7211		4.1430	2.3926	3.9134	2.7742	4.1935
H10	2.1131	2.5091	3.2763	1.0942	3.3587	2.2059	3.7211	1.7793	4.1430		3.9134	2.3926	4.1935	2.7742
H11	2.8436	3.7974	2.1706	3.1686	1.0926	2.1858	3.0316	3.8934	2.3926	3.9134		2.3148	1.7654	2.9397
H12	2.8436	3.7974	3.1686	2.1706	2.1858	1.0926	3.8934	3.0316	3.9134	2.3926	2.3148		2.9397	1.7654
H13	3.2586	4.0765	2.1868	3.2057	1.0933	2.2116	2.3687	3.4300	2.7742	4.1935	1.7654	2.9397		2.3870
H14	3.2586	4.0765	3.2057	2.1868	2.2116	1.0933	3.4300	2.3687	4.1935	2.7742	2.9397	1.7654	2.3870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.235	N1	C3	H7	113.006
N1	C3	H9	110.698	N1	C4	C6	102.235
N1	C4	H8	113.006	N1	C4	H10	110.698
H2	N1	C3	111.405	H2	N1	C4	111.405
C3	N1	C4	103.864	C3	C5	C6	104.212
C3	C5	H11	110.286	C3	C5	H13	111.537
C4	C6	C5	104.212	C4	C6	H12	110.286
C4	C6	H14	111.537	C5	C3	H7	109.881
C5	C3	H9	113.025	C5	C6	H12	110.534
C5	C6	H14	112.554	C6	C4	H8	109.881
C6	C4	H10	113.025	C6	C5	H11	110.534
C6	C5	H13	112.554	H7	C3	H9	108.018
H8	C4	H10	108.018	H11	C5	H13	107.731
H12	C6	H14	107.731

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)