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	hartrees
Energy at 0K	-212.017487
Energy at 298.15K	-212.029060
HF Energy	-211.171536
Nuclear repulsion energy	190.855719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3378	1.15
2	A'	3208	3030	31.99
3	A'	3158	2983	8.13
4	A'	3142	2968	28.01
5	A'	3022	2855	93.16
6	A'	1554	1468	1.18
7	A'	1528	1443	3.59
8	A'	1413	1335	1.93
9	A'	1337	1262	1.28
10	A'	1266	1196	1.81
11	A'	1244	1175	6.66
12	A'	1094	1033	0.45
13	A'	1027	970	2.95
14	A'	969	915	2.95
15	A'	933	881	4.09
16	A'	908	857	62.35
17	A'	781	738	20.37
18	A'	582	550	37.52
19	A'	316	299	3.60
20	A"	3189	3012	0.21
21	A"	3155	2980	46.06
22	A"	3134	2960	11.62
23	A"	3022	2854	33.06
24	A"	1536	1450	0.85
25	A"	1507	1423	0.46
26	A"	1444	1364	5.74
27	A"	1341	1267	7.75
28	A"	1321	1248	11.80
29	A"	1260	1190	6.96
30	A"	1216	1149	1.08
31	A"	1156	1092	10.84
32	A"	1124	1062	0.13
33	A"	960	907	0.29
34	A"	884	835	2.35
35	A"	627	592	0.47
36	A"	72	68	0.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.565	-1.077	0.000
H2	0.456	-2.086	0.000
C3	-0.109	-0.472	1.147
C4	-0.109	-0.472	-1.147
C5	-0.109	1.018	0.775
C6	-0.109	1.018	-0.775
H7	-1.146	-0.824	1.264
H8	-1.146	-0.824	-1.264
H9	0.428	-0.683	2.073
H10	0.428	-0.683	-2.073
H11	0.791	1.500	1.156
H12	0.791	1.500	-1.156
H13	-0.969	1.540	1.196
H14	-0.969	1.540	-1.196

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0148	1.4617	1.4617	2.3334	2.3334	2.1423	2.1423	2.1147	2.1147	2.8332	2.8332	3.2603	3.2603
H2	1.0148		2.0594	2.0594	3.2489	3.2489	2.3991	2.3991	2.5032	2.5032	3.7823	3.7823	4.0749	4.0749
C3	1.4617	2.0594		2.2941	1.5355	2.4319	1.1018	2.6482	1.0915	3.2717	2.1672	3.1625	2.1878	3.2053
C4	1.4617	2.0594	2.2941		2.4319	1.5355	2.6482	1.1018	3.2717	1.0915	3.1625	2.1672	3.2053	2.1878
C5	2.3334	3.2489	1.5355	2.4319		1.5502	2.1702	2.9374	2.2068	3.3612	1.0898	2.1845	1.0902	2.2127
C6	2.3334	3.2489	2.4319	1.5355	1.5502		2.9374	2.1702	3.3612	2.2068	2.1845	1.0898	2.2127	1.0902
H7	2.1423	2.3991	1.1018	2.6482	2.1702	2.9374		2.5277	1.7758	3.6925	3.0277	3.8745	2.3715	3.4161
H8	2.1423	2.3991	2.6482	1.1018	2.9374	2.1702	2.5277		3.6925	1.7758	3.8745	3.0277	3.4161	2.3715
H9	2.1147	2.5032	1.0915	3.2717	2.2068	3.3612	1.7758	3.6925		4.1466	2.3958	3.9151	2.7684	4.1930
H10	2.1147	2.5032	3.2717	1.0915	3.3612	2.2068	3.6925	1.7758	4.1466		3.9151	2.3958	4.1930	2.7684
H11	2.8332	3.7823	2.1672	3.1625	1.0898	2.1845	3.0277	3.8745	2.3958	3.9151		2.3122	1.7613	2.9381
H12	2.8332	3.7823	3.1625	2.1672	2.1845	1.0898	3.8745	3.0277	3.9151	2.3958	2.3122		2.9381	1.7613
H13	3.2603	4.0749	2.1878	3.2053	1.0902	2.2127	2.3715	3.4161	2.7684	4.1930	1.7613	2.9381		2.3918
H14	3.2603	4.0749	3.2053	2.1878	2.2127	1.0902	3.4161	2.3715	4.1930	2.7684	2.9381	1.7613	2.3918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.225	N1	C3	H7	112.622
N1	C3	H9	111.014	N1	C4	C6	102.225
N1	C4	H8	112.622	N1	C4	H10	111.014
H2	N1	C3	111.238	H2	N1	C4	111.238
C3	N1	C4	103.396	C3	C5	C6	104.019
C3	C5	H11	110.118	C3	C5	H13	111.747
C4	C6	C5	104.019	C4	C6	H12	110.118
C4	C6	H14	111.747	C5	C3	H7	109.652
C5	C3	H9	113.204	C5	C6	H12	110.464
C5	C6	H14	112.706	C6	C4	H8	109.652
C6	C4	H10	113.204	C6	C5	H11	110.464
C6	C5	H13	112.706	H7	C3	H9	108.128
H8	C4	H10	108.128	H11	C5	H13	107.787
H12	C6	H14	107.787

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)