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	hartrees
Energy at 0K	-211.825276
Energy at 298.15K	-211.836950
Nuclear repulsion energy	191.178851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3433	0.25
2	A'	3229	3000	76.95
3	A'	3196	2970	6.90
4	A'	3177	2952	49.87
5	A'	3063	2846	142.60
6	A'	1618	1504	0.64
7	A'	1591	1478	5.95
8	A'	1483	1378	0.75
9	A'	1401	1301	2.61
10	A'	1326	1232	2.23
11	A'	1301	1209	9.65
12	A'	1130	1050	0.41
13	A'	1058	983	4.25
14	A'	1002	931	12.15
15	A'	957	890	16.88
16	A'	940	873	55.65
17	A'	811	753	20.94
18	A'	610	567	43.32
19	A'	312	290	5.32
20	A"	3208	2980	6.26
21	A"	3190	2964	76.40
22	A"	3165	2941	20.42
23	A"	3059	2842	39.15
24	A"	1600	1486	0.53
25	A"	1569	1458	0.88
26	A"	1532	1423	10.92
27	A"	1407	1307	12.41
28	A"	1382	1284	16.23
29	A"	1321	1228	4.64
30	A"	1274	1183	0.35
31	A"	1204	1118	9.64
32	A"	1168	1086	0.54
33	A"	986	916	0.32
34	A"	915	850	2.10
35	A"	659	612	0.87
36	A"	60	56	0.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.533	-1.093	0.000
H2	0.412	-2.090	0.000
C3	-0.102	-0.467	1.151
C4	-0.102	-0.467	-1.151
C5	-0.102	1.019	0.773
C6	-0.102	1.019	-0.773
H7	-1.133	-0.815	1.298
H8	-1.133	-0.815	-1.298
H9	0.454	-0.672	2.063
H10	0.454	-0.672	-2.063
H11	0.793	1.503	1.154
H12	0.793	1.503	-1.154
H13	-0.959	1.540	1.192
H14	-0.959	1.540	-1.192

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0051	1.4559	1.4559	2.3364	2.3364	2.1298	2.1298	2.1066	2.1066	2.8525	2.8525	3.2526	3.2526
H2	1.0051		2.0554	2.0554	3.2447	3.2447	2.3866	2.3866	2.5036	2.5036	3.7934	3.7934	4.0597	4.0597
C3	1.4559	2.0554		2.3016	1.5325	2.4305	1.0978	2.6796	1.0876	3.2676	2.1635	3.1611	2.1827	3.2015
C4	1.4559	2.0554	2.3016		2.4305	1.5325	2.6796	1.0978	3.2676	1.0876	3.1611	2.1635	3.2015	2.1827
C5	2.3364	3.2447	1.5325	2.4305		1.5462	2.1681	2.9520	2.1978	3.3480	1.0868	2.1794	1.0872	2.2062
C6	2.3364	3.2447	2.4305	1.5325	1.5462		2.9520	2.1681	3.3480	2.1978	2.1794	1.0868	2.2062	1.0872
H7	2.1298	2.3866	1.0978	2.6796	2.1681	2.9520		2.5961	1.7671	3.7191	3.0172	3.8852	2.3643	3.4318
H8	2.1298	2.3866	2.6796	1.0978	2.9520	2.1681	2.5961		3.7191	1.7671	3.8852	3.0172	3.4318	2.3643
H9	2.1066	2.5036	1.0876	3.2676	2.1978	3.3480	1.7671	3.7191		4.1252	2.3814	3.8976	2.7659	4.1811
H10	2.1066	2.5036	3.2676	1.0876	3.3480	2.1978	3.7191	1.7671	4.1252		3.8976	2.3814	4.1811	2.7659
H11	2.8525	3.7934	2.1635	3.1611	1.0868	2.1794	3.0172	3.8852	2.3814	3.8976		2.3079	1.7532	2.9282
H12	2.8525	3.7934	3.1611	2.1635	2.1794	1.0868	3.8852	3.0172	3.8976	2.3814	2.3079		2.9282	1.7532
H13	3.2526	4.0597	2.1827	3.2015	1.0872	2.2062	2.3643	3.4318	2.7659	4.1811	1.7532	2.9282		2.3833
H14	3.2526	4.0597	3.2015	2.1827	2.2062	1.0872	3.4318	2.3643	4.1811	2.7659	2.9282	1.7532	2.3833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.824	N1	C3	H7	112.270
N1	C3	H9	111.008	N1	C4	C6	102.824
N1	C4	H8	112.270	N1	C4	H10	111.008
H2	N1	C3	111.975	H2	N1	C4	111.975
C3	N1	C4	104.457	C3	C5	C6	104.267
C3	C5	H11	110.215	C3	C5	H13	111.728
C4	C6	C5	104.267	C4	C6	H12	110.215
C4	C6	H14	111.728	C5	C3	H7	109.921
C5	C3	H9	112.929	C5	C6	H12	110.512
C5	C6	H14	112.643	C6	C4	H8	109.921
C6	C4	H10	112.929	C6	C5	H11	110.512
C6	C5	H13	112.643	H7	C3	H9	107.915
H8	C4	H10	107.915	H11	C5	H13	107.499
H12	C6	H14	107.499

All results from a given calculation for C₄H₉N (Pyrrolidine)

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

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)