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	hartrees
Energy at 0K	-211.891456
Energy at 298.15K	-211.903050
HF Energy	-211.144229
Nuclear repulsion energy	190.362055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3342	0.63
2	A'	3187	2991	54.16
3	A'	3153	2958	7.88
4	A'	3135	2942	37.87
5	A'	3017	2831	114.00
6	A'	1595	1497	0.85
7	A'	1571	1474	4.28
8	A'	1448	1358	1.87
9	A'	1370	1286	1.82
10	A'	1292	1213	0.69
11	A'	1273	1194	9.09
12	A'	1113	1044	0.70
13	A'	1042	978	6.74
14	A'	982	922	3.45
15	A'	941	883	13.20
16	A'	927	869	60.26
17	A'	799	750	20.42
18	A'	600	563	42.51
19	A'	309	290	4.92
20	A"	3169	2973	1.69
21	A"	3148	2954	60.99
22	A"	3126	2934	15.35
23	A"	3014	2828	32.75
24	A"	1577	1480	1.22
25	A"	1550	1454	0.91
26	A"	1486	1395	7.56
27	A"	1374	1289	11.10
28	A"	1349	1266	14.70
29	A"	1289	1210	5.71
30	A"	1242	1165	0.47
31	A"	1176	1103	9.56
32	A"	1143	1073	0.24
33	A"	971	911	0.25
34	A"	901	845	2.31
35	A"	647	607	0.70
36	A"	65	61	0.21

Atom	x (Å)	y (Å)	z (Å)
N1	0.535	-1.094	0.000
H2	0.420	-2.103	0.000
C3	-0.103	-0.469	1.157
C4	-0.103	-0.469	-1.157
C5	-0.103	1.021	0.776
C6	-0.103	1.021	-0.776
H7	-1.140	-0.814	1.317
H8	-1.140	-0.814	-1.317
H9	0.463	-0.672	2.072
H10	0.463	-0.672	-2.072
H11	0.797	1.510	1.159
H12	0.797	1.510	-1.159
H13	-0.968	1.543	1.194
H14	-0.968	1.543	-1.194

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0162	1.4618	1.4618	2.3410	2.3410	2.1491	2.1491	2.1151	2.1151	2.8617	2.8617	3.2616	3.2616
H2	1.0162		2.0700	2.0700	3.2614	3.2614	2.4148	2.4148	2.5181	2.5181	3.8130	3.8130	4.0806	4.0806
C3	1.4618	2.0700		2.3146	1.5379	2.4404	1.1048	2.7050	1.0946	3.2844	2.1734	3.1762	2.1903	3.2135
C4	1.4618	2.0700	2.3146		2.4404	1.5379	2.7050	1.1048	3.2844	1.0946	3.1762	2.1734	3.2135	2.1903
C5	2.3410	3.2614	1.5379	2.4404		1.5512	2.1763	2.9702	2.2063	3.3608	1.0932	2.1887	1.0936	2.2140
C6	2.3410	3.2614	2.4404	1.5379	1.5512		2.9702	2.1763	3.3608	2.2063	2.1887	1.0932	2.2140	1.0936
H7	2.1491	2.4148	1.1048	2.7050	2.1763	2.9702		2.6340	1.7778	3.7515	3.0292	3.9091	2.3668	3.4488
H8	2.1491	2.4148	2.7050	1.1048	2.9702	2.1763	2.6340		3.7515	1.7778	3.9091	3.0292	3.4488	2.3668
H9	2.1151	2.5181	1.0946	3.2844	2.2063	3.3608	1.7778	3.7515		4.1431	2.3887	3.9126	2.7797	4.1981
H10	2.1151	2.5181	3.2844	1.0946	3.3608	2.2063	3.7515	1.7778	4.1431		3.9126	2.3887	4.1981	2.7797
H11	2.8617	3.8130	2.1734	3.1762	1.0932	2.1887	3.0292	3.9091	2.3887	3.9126		2.3178	1.7650	2.9415
H12	2.8617	3.8130	3.1762	2.1734	2.1887	1.0932	3.9091	3.0292	3.9126	2.3887	2.3178		2.9415	1.7650
H13	3.2616	4.0806	2.1903	3.2135	1.0936	2.2140	2.3668	3.4488	2.7797	4.1981	1.7650	2.9415		2.3890
H14	3.2616	4.0806	3.2135	2.1903	2.2140	1.0936	3.4488	2.3668	4.1981	2.7797	2.9415	1.7650	2.3890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.573	N1	C3	H7	112.985
N1	C3	H9	110.851	N1	C4	C6	102.573
N1	C4	H8	112.985	N1	C4	H10	110.851
H2	N1	C3	112.056	H2	N1	C4	112.056
C3	N1	C4	104.690	C3	C5	C6	104.370
C3	C5	H11	110.244	C3	C5	H13	111.569
C4	C6	C5	104.370	C4	C6	H12	110.244
C4	C6	H14	111.569	C5	C3	H7	109.794
C5	C3	H9	112.805	C5	C6	H12	110.525
C5	C6	H14	112.521	C6	C4	H8	109.794
C6	C4	H10	112.805	C6	C5	H11	110.525
C6	C5	H13	112.521	H7	C3	H9	107.869
H8	C4	H10	107.869	H11	C5	H13	107.630
H12	C6	H14	107.630

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)