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	hartrees
Energy at 0K	-212.659914
Energy at 298.15K	-212.671443
Nuclear repulsion energy	190.193722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3417	0.30
2	A'	3101	2998	58.20
3	A'	3066	2965	12.17
4	A'	3053	2953	38.12
5	A'	2918	2822	147.97
6	A'	1534	1484	0.75
7	A'	1510	1460	5.33
8	A'	1394	1348	1.22
9	A'	1315	1272	1.36
10	A'	1245	1204	1.72
11	A'	1223	1183	5.23
12	A'	1063	1028	0.61
13	A'	999	966	2.27
14	A'	939	908	6.92
15	A'	897	867	1.51
16	A'	863	835	47.12
17	A'	763	738	30.25
18	A'	579	559	52.30
19	A'	292	283	3.82
20	A"	3079	2977	1.70
21	A"	3059	2958	86.91
22	A"	3046	2945	6.71
23	A"	2915	2819	49.14
24	A"	1517	1467	0.13
25	A"	1493	1444	0.94
26	A"	1439	1392	8.28
27	A"	1331	1287	0.50
28	A"	1310	1266	19.24
29	A"	1248	1207	5.21
30	A"	1204	1165	0.08
31	A"	1133	1096	10.75
32	A"	1103	1067	5.71
33	A"	928	898	0.19
34	A"	873	844	3.13
35	A"	641	620	0.88
36	A"	91	88	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.518	-1.105	0.000
H2	0.405	-2.111	0.000
C3	-0.099	-0.466	1.163
C4	-0.099	-0.466	-1.163
C5	-0.099	1.024	0.777
C6	-0.099	1.024	-0.777
H7	-1.133	-0.808	1.331
H8	-1.133	-0.808	-1.331
H9	0.472	-0.673	2.069
H10	0.472	-0.673	-2.069
H11	0.796	1.514	1.158
H12	0.796	1.514	-1.158
H13	-0.960	1.545	1.193
H14	-0.960	1.545	-1.193

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0123	1.4632	1.4632	2.3486	2.3486	2.1409	2.1409	2.1136	2.1136	2.8773	2.8773	3.2604	3.2604
H2	1.0123		2.0765	2.0765	3.2686	3.2686	2.4150	2.4150	2.5201	2.5201	3.8257	3.8257	4.0807	4.0807
C3	1.4632	2.0765		2.3259	1.5391	2.4460	1.1018	2.7213	1.0904	3.2881	2.1732	3.1794	2.1877	3.2153
C4	1.4632	2.0765	2.3259		2.4460	1.5391	2.7213	1.1018	3.2881	1.0904	3.1794	2.1732	3.2153	2.1877
C5	2.3486	3.2686	1.5391	2.4460		1.5538	2.1754	2.9780	2.2076	3.3618	1.0892	2.1873	1.0894	2.2126
C6	2.3486	3.2686	2.4460	1.5391	1.5538		2.9780	2.1754	3.3618	2.2076	2.1873	1.0892	2.2126	1.0894
H7	2.1409	2.4150	1.1018	2.7213	2.1754	2.9780		2.6620	1.7713	3.7617	3.0238	3.9125	2.3634	3.4553
H8	2.1409	2.4150	2.7213	1.1018	2.9780	2.1754	2.6620		3.7617	1.7713	3.9125	3.0238	3.4553	2.3634
H9	2.1136	2.5201	1.0904	3.2881	2.2076	3.3618	1.7713	3.7617		4.1371	2.3914	3.9114	2.7814	4.1965
H10	2.1136	2.5201	3.2881	1.0904	3.3618	2.2076	3.7617	1.7713	4.1371		3.9114	2.3914	4.1965	2.7814
H11	2.8773	3.8257	2.1732	3.1794	1.0892	2.1873	3.0238	3.9125	2.3914	3.9114		2.3156	1.7567	2.9348
H12	2.8773	3.8257	3.1794	2.1732	2.1873	1.0892	3.9125	3.0238	3.9114	2.3914	2.3156		2.9348	1.7567
H13	3.2604	4.0807	2.1877	3.2153	1.0894	2.2126	2.3634	3.4553	2.7814	4.1965	1.7567	2.9348		2.3869
H14	3.2604	4.0807	3.2153	2.1877	2.2126	1.0894	3.4553	2.3634	4.1965	2.7814	2.9348	1.7567	2.3869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.905	N1	C3	H7	112.393
N1	C3	H9	110.882	N1	C4	C6	102.905
N1	C4	H8	112.393	N1	C4	H10	110.882
H2	N1	C3	112.764	H2	N1	C4	112.764
C3	N1	C4	105.271	C3	C5	C6	104.528
C3	C5	H11	110.382	C3	C5	H13	111.529
C4	C6	C5	104.528	C4	C6	H12	110.382
C4	C6	H14	111.529	C5	C3	H7	109.816
C5	C3	H9	113.084	C5	C6	H12	110.471
C5	C6	H14	112.481	C6	C4	H8	109.816
C6	C4	H10	113.084	C6	C5	H11	110.471
C6	C5	H13	112.481	H7	C3	H9	107.802
H8	C4	H10	107.802	H11	C5	H13	107.482
H12	C6	H14	107.482

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYP/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	N	-0.873
2	H	0.203
3	C	0.010
4	C	0.010
5	C	-0.233
6	C	-0.233
7	H	0.139
8	H	0.139
9	H	0.133
10	H	0.133
11	H	0.146
12	H	0.146
13	H	0.141
14	H	0.141

	x	y	z	Total
	-0.935	-0.199	0.000	0.956
CHELPG
AIM
ESP

	x	y	z
x	7.724	-0.167	0.000
y	-0.167	8.519	0.000
z	0.000	0.000	8.939

<r²>	109.632
(<r²>)^1/2	10.471

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)