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	hartrees
Energy at 0K	-212.125820
Energy at 298.15K	-212.137372
HF Energy	-211.227155
Nuclear repulsion energy	191.112036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3386	0.99
2	A'	3182	3027	40.26
3	A'	3142	2989	5.58
4	A'	3120	2968	35.33
5	A'	2998	2852	114.16
6	A'	1538	1463	0.89
7	A'	1513	1440	5.71
8	A'	1398	1330	0.94
9	A'	1326	1261	1.41
10	A'	1255	1194	1.94
11	A'	1233	1173	5.97
12	A'	1084	1031	0.34
13	A'	1015	966	2.30
14	A'	960	913	3.88
15	A'	924	879	2.82
16	A'	896	852	62.17
17	A'	777	739	24.76
18	A'	581	553	39.10
19	A'	314	298	3.88
20	A"	3162	3008	1.11
21	A"	3138	2986	51.49
22	A"	3110	2959	16.96
23	A"	2998	2852	36.32
24	A"	1519	1446	0.10
25	A"	1491	1419	0.82
26	A"	1433	1363	6.38
27	A"	1329	1264	5.88
28	A"	1311	1248	13.08
29	A"	1251	1190	5.97
30	A"	1208	1149	1.15
31	A"	1144	1088	12.51
32	A"	1113	1059	0.58
33	A"	952	906	0.26
34	A"	877	835	2.38
35	A"	624	594	0.67
36	A"	76	72	0.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.556	-1.082	0.000
H2	0.444	-2.089	0.000
C3	-0.107	-0.468	1.148
C4	-0.107	-0.468	-1.148
C5	-0.107	1.017	0.774
C6	-0.107	1.017	-0.774
H7	-1.141	-0.820	1.269
H8	-1.141	-0.820	-1.269
H9	0.434	-0.677	2.069
H10	0.434	-0.677	-2.069
H11	0.790	1.498	1.154
H12	0.790	1.498	-1.154
H13	-0.967	1.537	1.191
H14	-0.967	1.537	-1.191

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0131	1.4610	1.4610	2.3336	2.3336	2.1348	2.1348	2.1117	2.1117	2.8365	2.8365	3.2550	3.2550
H2	1.0131		2.0610	2.0610	3.2482	3.2482	2.3937	2.3937	2.5048	2.5048	3.7843	3.7843	4.0685	4.0685
C3	1.4610	2.0610		2.2964	1.5323	2.4291	1.0987	2.6521	1.0883	3.2690	2.1619	3.1582	2.1820	3.1985
C4	1.4610	2.0610	2.2964		2.4291	1.5323	2.6521	1.0987	3.2690	1.0883	3.1582	2.1619	3.1985	2.1820
C5	2.3336	3.2482	1.5323	2.4291		1.5470	2.1659	2.9354	2.2005	3.3531	1.0871	2.1800	1.0876	2.2062
C6	2.3336	3.2482	2.4291	1.5323	1.5470		2.9354	2.1659	3.3531	2.2005	2.1800	1.0871	2.2062	1.0876
H7	2.1348	2.3937	1.0987	2.6521	2.1659	2.9354		2.5372	1.7726	3.6933	3.0199	3.8699	2.3648	3.4110
H8	2.1348	2.3937	2.6521	1.0987	2.9354	2.1659	2.5372		3.6933	1.7726	3.8699	3.0199	3.4110	2.3648
H9	2.1117	2.5048	1.0883	3.2690	2.2005	3.3531	1.7726	3.6933		4.1378	2.3867	3.9047	2.7631	4.1821
H10	2.1117	2.5048	3.2690	1.0883	3.3531	2.2005	3.6933	1.7726	4.1378		3.9047	2.3867	4.1821	2.7631
H11	2.8365	3.7843	2.1619	3.1582	1.0871	2.1800	3.0199	3.8699	2.3867	3.9047		2.3081	1.7580	2.9305
H12	2.8365	3.7843	3.1582	2.1619	2.1800	1.0871	3.8699	3.0199	3.9047	2.3867	2.3081		2.9305	1.7580
H13	3.2550	4.0685	2.1820	3.1985	1.0876	2.2062	2.3648	3.4110	2.7631	4.1821	1.7580	2.9305		2.3818
H14	3.2550	4.0685	3.1985	2.1820	2.2062	1.0876	3.4110	2.3648	4.1821	2.7631	2.9305	1.7580	2.3818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.421	N1	C3	H7	112.246
N1	C3	H9	111.013	N1	C4	C6	102.421
N1	C4	H8	112.246	N1	C4	H10	111.013
H2	N1	C3	111.540	H2	N1	C4	111.540
C3	N1	C4	103.604	C3	C5	C6	104.154
C3	C5	H11	110.087	C3	C5	H13	111.662
C4	C6	C5	104.154	C4	C6	H12	110.087
C4	C6	H14	111.662	C5	C3	H7	109.720
C5	C3	H9	113.128	C5	C6	H12	110.491
C5	C6	H14	112.566	C6	C4	H8	109.720
C6	C4	H10	113.128	C6	C5	H11	110.491
C6	C5	H13	112.566	H7	C3	H9	108.298
H8	C4	H10	108.298	H11	C5	H13	107.878
H12	C6	H14	107.878

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)