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	hartrees
Energy at 0K	-210.415456
Energy at 298.15K	-210.426920
Nuclear repulsion energy	188.452807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3330	0.61
2	A	3215	2992	44.43
3	A	3198	2976	15.16
4	A	3175	2955	32.69
5	A	3158	2938	26.01
6	A	3155	2936	25.20
7	A	3150	2931	28.71
8	A	3091	2876	58.34
9	A	3048	2836	70.95
10	A	1649	1534	1.54
11	A	1632	1519	3.15
12	A	1609	1498	3.11
13	A	1595	1484	3.93
14	A	1518	1413	4.38
15	A	1463	1361	0.81
16	A	1430	1331	1.79
17	A	1414	1316	3.49
18	A	1378	1283	20.02
19	A	1323	1231	4.53
20	A	1312	1221	2.04
21	A	1268	1180	4.43
22	A	1253	1166	0.94
23	A	1190	1107	11.49
24	A	1130	1052	10.75
25	A	1092	1016	3.76
26	A	1037	965	5.36
27	A	950	884	1.28
28	A	941	876	0.50
29	A	919	855	2.85
30	A	907	844	1.08
31	A	859	799	0.80
32	A	796	741	43.19
33	A	614	571	6.42
34	A	547	509	98.05
35	A	277	258	2.69
36	A	46	43	2.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	-1.218	-0.241
H2	0.207	-2.151	0.139
C3	1.261	-0.317	-0.008
C4	-1.142	-0.522	0.227
C5	0.638	1.112	0.146
C6	-0.860	0.925	-0.231
H7	1.823	-0.578	0.895
H8	-1.277	-0.544	1.318
H9	1.937	-0.368	-0.862
H10	-2.026	-0.948	-0.248
H11	1.136	1.846	-0.487
H12	-0.983	0.981	-1.313
H13	0.714	1.441	1.184
H14	-1.507	1.658	0.250

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0146	1.4991	1.4869	2.4257	2.3420	2.1724	2.1775	2.1300	2.1285	3.2482	2.6697	3.0814	3.3236
H2	1.0146		2.1202	2.1173	3.2915	3.2765	2.3784	2.4853	2.6784	2.5659	4.1507	3.6517	3.7751	4.1781
C3	1.4991	2.1202		2.4230	1.5666	2.4672	1.0956	2.8723	1.0905	3.3552	2.2186	2.9017	2.1932	3.4096
C4	1.4869	2.1173	2.4230		2.4174	1.5434	3.0401	1.0996	3.2698	1.0902	3.3622	2.1578	2.8657	2.2099
C5	2.4257	3.2915	1.5666	2.4174		1.5552	2.1964	2.7897	2.2125	3.3902	1.0895	2.1838	1.0915	2.2152
C6	2.3420	3.2765	2.4672	1.5434	1.5552		3.2747	2.1750	3.1450	2.2062	2.2127	1.0902	2.1779	1.0898
H7	2.1724	2.3784	1.0956	3.0401	2.1964	3.2747		3.1290	1.7732	4.0322	2.8738	3.8959	2.3219	4.0625
H8	2.1775	2.4853	2.8723	1.0996	2.7897	2.1750	3.1290		3.8877	1.7826	3.8460	3.0553	2.8144	2.4576
H9	2.1300	2.6784	1.0905	3.2698	2.2125	3.1450	1.7732	3.8877		4.0520	2.3839	3.2478	2.9923	4.1475
H10	2.1285	2.5659	3.3552	1.0902	3.3902	2.2062	4.0322	1.7826	4.0520		4.2259	2.4381	3.9068	2.7032
H11	3.2482	4.1507	2.2186	3.3622	1.0895	2.2127	2.8738	3.8460	2.3839	4.2259		2.4323	1.7703	2.7502
H12	2.6697	3.6517	2.9017	2.1578	2.1838	1.0902	3.8959	3.0553	3.2478	2.4381	2.4323		3.0530	1.7819
H13	3.0814	3.7751	2.1932	2.8657	1.0915	2.1779	2.3219	2.8144	2.9923	3.9068	1.7703	3.0530		2.4186
H14	3.3236	4.1781	3.4096	2.2099	2.2152	1.0898	4.0625	2.4576	4.1475	2.7032	2.7502	1.7819	2.4186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	104.584	N1	C3	H7	112.776
N1	C3	H9	109.670	N1	C4	C6	101.208
N1	C4	H8	113.838	N1	C4	H10	110.428
H2	N1	C3	113.613	H2	N1	C4	114.321
C3	N1	C4	108.476	C3	C5	C6	104.428
C3	C5	H11	112.040	C3	C5	H13	109.908
C4	C6	C5	102.550	C4	C6	H12	108.817
C4	C6	H14	112.990	C5	C3	H7	109.920
C5	C3	H9	111.485	C5	C6	H12	110.036
C5	C6	H14	112.567	C6	C4	H8	109.615
C6	C4	H10	112.671	C6	C5	H11	112.375
C6	C5	H13	109.501	H7	C3	H9	108.414
H8	C4	H10	108.983	H11	C5	H13	108.526
H12	C6	H14	109.647

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: CID/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)