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	hartrees
Energy at 0K	-211.496286
Energy at 298.15K	-211.507748
Nuclear repulsion energy	188.801428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3463	0.68
2	A	3182	2985	67.34
3	A	3169	2972	23.95
4	A	3149	2953	48.07
5	A	3124	2930	21.00
6	A	3120	2926	49.39
7	A	3114	2920	37.03
8	A	3068	2877	69.89
9	A	3015	2827	94.11
10	A	1637	1535	1.00
11	A	1623	1522	3.73
12	A	1596	1497	2.87
13	A	1586	1488	3.27
14	A	1538	1442	8.08
15	A	1470	1378	1.06
16	A	1423	1335	1.43
17	A	1416	1328	1.54
18	A	1386	1300	25.43
19	A	1313	1231	1.28
20	A	1307	1226	3.09
21	A	1265	1186	2.52
22	A	1241	1164	5.36
23	A	1221	1145	16.45
24	A	1164	1092	12.46
25	A	1111	1042	1.01
26	A	1028	964	3.63
27	A	969	909	3.40
28	A	959	900	2.80
29	A	938	879	0.68
30	A	924	866	2.71
31	A	882	827	1.15
32	A	777	729	33.77
33	A	616	578	1.56
34	A	500	469	146.17
35	A	260	244	1.41
36	A	62	58	3.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.071	-1.218	-0.178
H2	0.174	-2.155	0.177
C3	1.256	-0.334	-0.047
C4	-1.164	-0.502	0.190
C5	0.658	1.086	0.171
C6	-0.834	0.945	-0.224
H7	1.903	-0.617	0.795
H8	-1.392	-0.543	1.269
H9	1.861	-0.379	-0.957
H10	-2.022	-0.911	-0.351
H11	1.179	1.849	-0.414
H12	-0.954	1.052	-1.307
H13	0.734	1.371	1.226
H14	-1.472	1.684	0.268

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0077	1.4841	1.4744	2.4032	2.3446	2.1596	2.1659	2.1250	2.1221	3.2692	2.7338	3.0187	3.3164
H2	1.0077		2.1304	2.1269	3.2775	3.2841	2.3955	2.4990	2.6997	2.5780	4.1704	3.7089	3.7212	4.1778
C3	1.4841	2.1304		2.4374	1.5559	2.4559	1.0989	2.9640	1.0948	3.3419	2.2147	2.8965	2.1902	3.4071
C4	1.4744	2.1269	2.4374		2.4176	1.5407	3.1284	1.1038	3.2383	1.0933	3.3737	2.1673	2.8611	2.2087
C5	2.4032	3.2775	1.5559	2.4176		1.5498	2.1999	2.8396	2.2067	3.3832	1.0931	2.1872	1.0957	2.2143
C6	2.3446	3.2841	2.4559	1.5407	1.5498		3.3115	2.1803	3.0912	2.2075	2.2144	1.0945	2.1780	1.0934
H7	2.1596	2.3955	1.0989	3.1284	2.1999	3.3115		3.3296	1.7691	4.0991	2.8402	3.9195	2.3455	4.1180
H8	2.1659	2.4990	2.9640	1.1038	2.8396	2.1803	3.3296		3.9458	1.7769	3.8939	3.0608	2.8607	2.4424
H9	2.1250	2.6997	1.0948	3.2383	2.2067	3.0912	1.7691	3.9458		3.9661	2.3932	3.1776	3.0170	4.1073
H10	2.1221	2.5780	3.3419	1.0933	3.3832	2.2075	4.0991	1.7769	3.9661		4.2269	2.4303	3.9105	2.7241
H11	3.2692	4.1704	2.2147	3.3737	1.0931	2.2144	2.8402	3.8939	2.3932	4.2269		2.4457	1.7657	2.7419
H12	2.7338	3.7089	2.8965	2.1673	2.1872	1.0945	3.9195	3.0608	3.1776	2.4303	2.4457		3.0608	1.7742
H13	3.0187	3.7212	2.1902	2.8611	1.0957	2.1780	2.3455	2.8607	3.0170	3.9105	1.7657	3.0608		2.4255
H14	3.3164	4.1778	3.4071	2.2087	2.2143	1.0934	4.1180	2.4424	4.1073	2.7241	2.7419	1.7742	2.4255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	104.450	N1	C3	H7	112.612
N1	C3	H9	110.058	N1	C4	C6	102.063
N1	C4	H8	113.517	N1	C4	H10	110.596
H2	N1	C3	116.205	H2	N1	C4	116.684
C3	N1	C4	110.948	C3	C5	C6	104.518
C3	C5	H11	112.275	C3	C5	H13	110.170
C4	C6	C5	102.939	C4	C6	H12	109.496
C4	C6	H14	112.862	C5	C3	H7	110.745
C5	C3	H9	111.530	C5	C6	H12	110.428
C5	C6	H14	112.663	C6	C4	H8	109.974
C6	C4	H10	112.773	C6	C5	H11	112.690
C6	C5	H13	109.635	H7	C3	H9	107.502
H8	C4	H10	107.946	H11	C5	H13	107.547
H12	C6	H14	108.368

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)