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	hartrees
Energy at 0K	-211.939973
Energy at 298.15K	-211.951520
HF Energy	-211.172414
Nuclear repulsion energy	189.506480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3378	0.46
2	A'	3166	3036	48.55
3	A'	3130	3002	5.49
4	A'	3102	2975	40.30
5	A'	2982	2860	126.14
6	A'	1519	1457	0.65
7	A'	1495	1434	5.04
8	A'	1376	1320	1.71
9	A'	1311	1258	1.09
10	A'	1240	1189	1.72
11	A'	1220	1170	5.21
12	A'	1077	1033	0.28
13	A'	1005	963	2.39
14	A'	950	911	2.54
15	A'	918	881	2.19
16	A'	891	854	59.02
17	A'	771	740	23.33
18	A'	578	554	36.69
19	A'	314	301	3.93
20	A"	3146	3017	2.72
21	A"	3127	2999	51.64
22	A"	3091	2964	21.88
23	A"	2982	2860	40.49
24	A"	1500	1439	0.16
25	A"	1474	1414	0.66
26	A"	1417	1359	6.78
27	A"	1314	1260	9.72
28	A"	1290	1237	7.72
29	A"	1238	1188	5.76
30	A"	1193	1144	1.26
31	A"	1130	1084	12.32
32	A"	1100	1055	0.41
33	A"	945	906	0.22
34	A"	869	833	2.33
35	A"	622	597	0.68
36	A"	80	76	0.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.566	-1.087	0.000
H2	0.457	-2.103	0.000
C3	-0.109	-0.472	1.157
C4	-0.109	-0.472	-1.157
C5	-0.109	1.024	0.780
C6	-0.109	1.024	-0.780
H7	-1.155	-0.830	1.269
H8	-1.155	-0.830	-1.269
H9	0.436	-0.687	2.089
H10	0.436	-0.687	-2.089
H11	0.799	1.511	1.165
H12	0.799	1.511	-1.165
H13	-0.980	1.549	1.201
H14	-0.980	1.549	-1.201

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0218	1.4735	1.4735	2.3498	2.3498	2.1535	2.1535	2.1304	2.1304	2.8562	2.8562	3.2831	3.2831
H2	1.0218		2.0777	2.0777	3.2724	3.2724	2.4140	2.4140	2.5232	2.5232	3.8119	3.8119	4.1037	4.1037
C3	1.4735	2.0777		2.3133	1.5435	2.4476	1.1112	2.6654	1.1005	3.2976	2.1809	3.1854	2.2010	3.2252
C4	1.4735	2.0777	2.3133		2.4476	1.5435	2.6654	1.1112	3.2976	1.1005	3.1854	2.1809	3.2252	2.2010
C5	2.3498	3.2724	1.5435	2.4476		1.5599	2.1847	2.9548	2.2223	3.3844	1.0997	2.2009	1.1004	2.2266
C6	2.3498	3.2724	2.4476	1.5435	1.5599		2.9548	2.1847	3.3844	2.2223	2.2009	1.0997	2.2266	1.1004
H7	2.1535	2.4140	1.1112	2.6654	2.1847	2.9548		2.5374	1.7952	3.7177	3.0509	3.9014	2.3861	3.4335
H8	2.1535	2.4140	2.6654	1.1112	2.9548	2.1847	2.5374		3.7177	1.7952	3.9014	3.0509	3.4335	2.3861
H9	2.1304	2.5232	1.1005	3.2976	2.2223	3.3844	1.7952	3.7177		4.1770	2.4113	3.9430	2.7911	4.2218
H10	2.1304	2.5232	3.2976	1.1005	3.3844	2.2223	3.7177	1.7952	4.1770		3.9430	2.4113	4.2218	2.7911
H11	2.8562	3.8119	2.1809	3.1854	1.0997	2.2009	3.0509	3.9014	2.4113	3.9430		2.3300	1.7800	2.9607
H12	2.8562	3.8119	3.1854	2.1809	2.2009	1.0997	3.9014	3.0509	3.9430	2.4113	2.3300		2.9607	1.7800
H13	3.2831	4.1037	2.2010	3.2252	1.1004	2.2266	2.3861	3.4335	2.7911	4.2218	1.7800	2.9607		2.4022
H14	3.2831	4.1037	3.2252	2.2010	2.2266	1.1004	3.4335	2.3861	4.2218	2.7911	2.9607	1.7800	2.4022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.288	N1	C3	H7	112.094
N1	C3	H9	110.885	N1	C4	C6	102.288
N1	C4	H8	112.094	N1	C4	H10	110.885
H2	N1	C3	111.450	H2	N1	C4	111.450
C3	N1	C4	103.433	C3	C5	C6	104.127
C3	C5	H11	110.071	C3	C5	H13	111.619
C4	C6	C5	104.127	C4	C6	H12	110.071
C4	C6	H14	111.619	C5	C3	H7	109.692
C5	C3	H9	113.325	C5	C6	H12	110.498
C5	C6	H14	112.503	C6	C4	H8	109.692
C6	C4	H10	113.325	C6	C5	H11	110.498
C6	C5	H13	112.503	H7	C3	H9	108.520
H8	C4	H10	108.520	H11	C5	H13	108.013
H12	C6	H14	108.013

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)