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	hartrees
Energy at 0K	-211.951671
Energy at 298.15K	-211.963264
HF Energy	-211.160347
Nuclear repulsion energy	190.490768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3386	0.82
2	A'	3207	3007	60.95
3	A'	3170	2972	10.25
4	A'	3151	2954	41.75
5	A'	3037	2848	117.01
6	A'	1594	1495	0.68
7	A'	1569	1471	2.25
8	A'	1452	1361	3.66
9	A'	1371	1286	1.06
10	A'	1292	1211	0.76
11	A'	1270	1191	8.84
12	A'	1108	1039	0.59
13	A'	1037	973	6.16
14	A'	978	917	3.39
15	A'	937	879	9.17
16	A'	921	863	59.65
17	A'	794	744	21.78
18	A'	595	558	39.57
19	A'	305	286	4.46
20	A"	3189	2990	1.28
21	A"	3165	2968	66.35
22	A"	3142	2946	17.60
23	A"	3033	2844	36.61
24	A"	1577	1479	3.03
25	A"	1547	1450	0.43
26	A"	1484	1391	4.46
27	A"	1374	1289	12.31
28	A"	1351	1266	14.30
29	A"	1289	1208	6.72
30	A"	1241	1164	0.58
31	A"	1173	1099	9.50
32	A"	1139	1067	0.18
33	A"	967	907	0.05
34	A"	896	840	2.07
35	A"	643	603	0.76
36	A"	65	61	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.546	-1.092	0.000
H2	0.417	-2.097	0.000
C3	-0.105	-0.469	1.155
C4	-0.105	-0.469	-1.155
C5	-0.105	1.021	0.775
C6	-0.105	1.021	-0.775
H7	-1.139	-0.816	1.296
H8	-1.139	-0.816	-1.296
H9	0.447	-0.676	2.073
H10	0.447	-0.676	-2.073
H11	0.793	1.506	1.157
H12	0.793	1.506	-1.157
H13	-0.965	1.542	1.195
H14	-0.965	1.542	-1.195

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0137	1.4651	1.4651	2.3426	2.3426	2.1434	2.1434	2.1163	2.1163	2.8549	2.8549	3.2629	3.2629
H2	1.0137		2.0640	2.0640	3.2553	3.2553	2.3962	2.3962	2.5133	2.5133	3.8036	3.8036	4.0721	4.0721
C3	1.4651	2.0640		2.3109	1.5372	2.4385	1.1004	2.6834	1.0903	3.2815	2.1693	3.1707	2.1873	3.2102
C4	1.4651	2.0640	2.3109		2.4385	1.5372	2.6834	1.1004	3.2815	1.0903	3.1707	2.1693	3.2102	2.1873
C5	2.3426	3.2553	1.5372	2.4385		1.5507	2.1718	2.9556	2.2063	3.3609	1.0894	2.1851	1.0897	2.2118
C6	2.3426	3.2553	2.4385	1.5372	1.5507		2.9556	2.1718	3.3609	2.2063	2.1851	1.0894	2.2118	1.0897
H7	2.1434	2.3962	1.1004	2.6834	2.1718	2.9556		2.5918	1.7717	3.7260	3.0244	3.8916	2.3670	3.4343
H8	2.1434	2.3962	2.6834	1.1004	2.9556	2.1718	2.5918		3.7260	1.7717	3.8916	3.0244	3.4343	2.3670
H9	2.1163	2.5133	1.0903	3.2815	2.2063	3.3609	1.7717	3.7260		4.1454	2.3922	3.9134	2.7723	4.1939
H10	2.1163	2.5133	3.2815	1.0903	3.3609	2.2063	3.7260	1.7717	4.1454		3.9134	2.3922	4.1939	2.7723
H11	2.8549	3.8036	2.1693	3.1707	1.0894	2.1851	3.0244	3.8916	2.3922	3.9134		2.3138	1.7585	2.9360
H12	2.8549	3.8036	3.1707	2.1693	2.1851	1.0894	3.8916	3.0244	3.9134	2.3922	2.3138		2.9360	1.7585
H13	3.2629	4.0721	2.1873	3.2102	1.0897	2.2118	2.3670	3.4343	2.7723	4.1939	1.7585	2.9360		2.3890
H14	3.2629	4.0721	3.2102	2.1873	2.2118	1.0897	3.4343	2.3670	4.1939	2.7723	2.9360	1.7585	2.3890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.544	N1	C3	H7	112.552
N1	C3	H9	110.973	N1	C4	C6	102.544
N1	C4	H8	112.552	N1	C4	H10	110.973
H2	N1	C3	111.442	H2	N1	C4	111.442
C3	N1	C4	104.123	C3	C5	C6	104.316
C3	C5	H11	110.195	C3	C5	H13	111.609
C4	C6	C5	104.316	C4	C6	H12	110.195
C4	C6	H14	111.609	C5	C3	H7	109.741
C5	C3	H9	113.117	C5	C6	H12	110.505
C5	C6	H14	112.623	C6	C4	H8	109.741
C6	C4	H10	113.117	C6	C5	H11	110.505
C6	C5	H13	112.623	H7	C3	H9	107.939
H8	C4	H10	107.939	H11	C5	H13	107.608
H12	C6	H14	107.608

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)