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	hartrees
Energy at 0K	-211.975440
Energy at 298.15K	-211.986997
HF Energy	-211.197892
Nuclear repulsion energy	190.521769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3380	0.28
2	A'	3176	3018	50.41
3	A'	3133	2977	9.16
4	A'	3113	2958	38.45
5	A'	2988	2840	130.30
6	A'	1546	1469	0.87
7	A'	1521	1445	5.62
8	A'	1415	1344	1.08
9	A'	1337	1270	1.75
10	A'	1265	1202	2.82
11	A'	1241	1180	6.25
12	A'	1089	1035	0.42
13	A'	1025	974	3.46
14	A'	966	917	4.99
15	A'	928	882	6.03
16	A'	907	862	64.27
17	A'	781	742	22.83
18	A'	589	560	36.08
19	A'	316	301	4.98
20	A"	3156	2999	0.84
21	A"	3129	2974	58.06
22	A"	3103	2949	18.57
23	A"	2987	2838	37.96
24	A"	1529	1453	0.36
25	A"	1498	1423	0.82
26	A"	1439	1367	4.82
27	A"	1337	1270	14.83
28	A"	1306	1241	8.70
29	A"	1257	1195	4.83
30	A"	1209	1149	1.14
31	A"	1150	1093	9.82
32	A"	1114	1059	0.23
33	A"	955	907	0.27
34	A"	880	837	2.19
35	A"	621	590	0.67
36	A"	61	58	0.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.564	-1.082	0.000
H2	0.444	-2.092	0.000
C3	-0.108	-0.472	1.149
C4	-0.108	-0.472	-1.149
C5	-0.108	1.020	0.776
C6	-0.108	1.020	-0.776
H7	-1.150	-0.823	1.262
H8	-1.150	-0.823	-1.262
H9	0.430	-0.680	2.078
H10	0.430	-0.680	-2.078
H11	0.795	1.503	1.158
H12	0.795	1.503	-1.158
H13	-0.973	1.540	1.196
H14	-0.973	1.540	-1.196

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0166	1.4642	1.4642	2.3400	2.3400	2.1439	2.1439	2.1205	2.1205	2.8416	2.8416	3.2667	3.2667
H2	1.0166		2.0612	2.0612	3.2547	3.2547	2.3963	2.3963	2.5119	2.5119	3.7924	3.7924	4.0781	4.0781
C3	1.4642	2.0612		2.2970	1.5379	2.4354	1.1049	2.6489	1.0937	3.2774	2.1710	3.1677	2.1905	3.2084
C4	1.4642	2.0612	2.2970		2.4354	1.5379	2.6489	1.1049	3.2774	1.0937	3.1677	2.1710	3.2084	2.1905
C5	2.3400	3.2547	1.5379	2.4354		1.5524	2.1722	2.9386	2.2079	3.3654	1.0926	2.1886	1.0930	2.2156
C6	2.3400	3.2547	2.4354	1.5379	1.5524		2.9386	2.1722	3.3654	2.2079	2.1886	1.0926	2.2156	1.0930
H7	2.1439	2.3963	1.1049	2.6489	2.1722	2.9386		2.5232	1.7836	3.6968	3.0330	3.8787	2.3706	3.4142
H8	2.1439	2.3963	2.6489	1.1049	2.9386	2.1722	2.5232		3.6968	1.7836	3.8787	3.0330	3.4142	2.3706
H9	2.1205	2.5119	1.0937	3.2774	2.2079	3.3654	1.7836	3.6968		4.1554	2.3962	3.9202	2.7703	4.1972
H10	2.1205	2.5119	3.2774	1.0937	3.3654	2.2079	3.6968	1.7836	4.1554		3.9202	2.3962	4.1972	2.7703
H11	2.8416	3.7924	2.1710	3.1677	1.0926	2.1886	3.0330	3.8787	2.3962	3.9202		2.3165	1.7688	2.9447
H12	2.8416	3.7924	3.1677	2.1710	2.1886	1.0926	3.8787	3.0330	3.9202	2.3962	2.3165		2.9447	1.7688
H13	3.2667	4.0781	2.1905	3.2084	1.0930	2.2156	2.3706	3.4142	2.7703	4.1972	1.7688	2.9447		2.3926
H14	3.2667	4.0781	3.2084	2.1905	2.2156	1.0930	3.4142	2.3706	4.1972	2.7703	2.9447	1.7688	2.3926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.392	N1	C3	H7	112.375
N1	C3	H9	111.166	N1	C4	C6	102.392
N1	C4	H8	112.375	N1	C4	H10	111.166
H2	N1	C3	111.091	H2	N1	C4	111.091
C3	N1	C4	103.331	C3	C5	C6	104.010
C3	C5	H11	110.085	C3	C5	H13	111.613
C4	C6	C5	104.010	C4	C6	H12	110.085
C4	C6	H14	111.613	C5	C3	H7	109.463
C5	C3	H9	112.982	C5	C6	H12	110.467
C5	C6	H14	112.603	C6	C4	H8	109.463
C6	C4	H10	112.982	C6	C5	H11	110.467
C6	C5	H13	112.603	H7	C3	H9	108.433
H8	C4	H10	108.433	H11	C5	H13	108.047
H12	C6	H14	108.047

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)