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	hartrees
Energy at 0K	-37.560636
Energy at 298.15K	-37.572174
HF Energy	-36.867658
Nuclear repulsion energy	106.463027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3349	0.48
2	A'	3171	3022	67.30
3	A'	3133	2985	10.07
4	A'	3104	2958	48.90
5	A'	2987	2846	145.32
6	A'	1562	1488	0.42
7	A'	1539	1466	5.17
8	A'	1414	1347	1.14
9	A'	1342	1279	1.80
10	A'	1255	1196	0.94
11	A'	1244	1185	8.16
12	A'	1086	1035	0.48
13	A'	1015	967	5.76
14	A'	956	911	2.12
15	A'	925	881	22.03
16	A'	909	866	59.74
17	A'	776	739	20.93
18	A'	581	554	39.61
19	A'	312	297	6.16
20	A"	3152	3003	3.13
21	A"	3130	2982	65.35
22	A"	3093	2947	27.60
23	A"	2985	2844	43.07
24	A"	1544	1471	0.35
25	A"	1519	1447	1.03
26	A"	1442	1374	4.97
27	A"	1338	1275	13.70
28	A"	1296	1235	14.11
29	A"	1259	1200	5.82
30	A"	1199	1142	1.30
31	A"	1138	1084	8.36
32	A"	1111	1059	1.07
33	A"	949	904	0.68
34	A"	876	835	2.46
35	A"	618	588	0.94
36	A"	75	72	0.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.578	-1.088	0.000
H2	0.449	-2.103	0.000
C3	-0.101	-0.472	1.159
C4	-0.101	-0.472	-1.159
C5	-0.101	1.027	0.780
C6	-0.101	1.027	-0.780
H7	-1.142	-0.828	1.275
H8	-1.142	-0.828	-1.275
H9	0.444	-0.681	2.085
H10	0.444	-0.681	-2.085
H11	0.802	1.512	1.164
H12	0.802	1.512	-1.164
H13	-0.969	1.547	1.199
H14	-0.969	1.547	-1.199

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0227	1.4780	1.4780	2.3552	2.3552	2.1570	2.1570	2.1287	2.1287	2.8582	2.8582	3.2829	3.2829
H2	1.0227		2.0750	2.0750	3.2725	3.2725	2.4042	2.4042	2.5236	2.5236	3.8144	3.8144	4.0949	4.0949
C3	1.4780	2.0750		2.3173	1.5460	2.4508	1.1064	2.6712	1.0953	3.2960	2.1796	3.1854	2.1976	3.2228
C4	1.4780	2.0750	2.3173		2.4508	1.5460	2.6712	1.1064	3.2960	1.0953	3.1854	2.1796	3.2228	2.1976
C5	2.3552	3.2725	1.5460	2.4508		1.5606	2.1844	2.9585	2.2180	3.3805	1.0944	2.1982	1.0950	2.2230
C6	2.3552	3.2725	2.4508	1.5460	1.5606		2.9585	2.1844	3.3805	2.2180	2.1982	1.0944	2.2230	1.0950
H7	2.1570	2.4042	1.1064	2.6712	2.1844	2.9585		2.5508	1.7867	3.7189	3.0444	3.8998	2.3826	3.4343
H8	2.1570	2.4042	2.6712	1.1064	2.9585	2.1844	2.5508		3.7189	1.7867	3.8998	3.0444	3.4343	2.3826
H9	2.1287	2.5236	1.0953	3.2960	2.2180	3.3805	1.7867	3.7189		4.1703	2.4058	3.9369	2.7835	4.2130
H10	2.1287	2.5236	3.2960	1.0953	3.3805	2.2180	3.7189	1.7867	4.1703		3.9369	2.4058	4.2130	2.7835
H11	2.8582	3.8144	2.1796	3.1854	1.0944	2.1982	3.0444	3.8998	2.4058	3.9369		2.3287	1.7718	2.9536
H12	2.8582	3.8144	3.1854	2.1796	2.1982	1.0944	3.8998	3.0444	3.9369	2.4058	2.3287		2.9536	1.7718
H13	3.2829	4.0949	2.1976	3.2228	1.0950	2.2230	2.3826	3.4343	2.7835	4.2130	1.7718	2.9536		2.3982
H14	3.2829	4.0949	3.2228	2.1976	2.2230	1.0950	3.4343	2.3826	4.2130	2.7835	2.9536	1.7718	2.3982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.290	N1	C3	H7	112.363
N1	C3	H9	110.758	N1	C4	C6	102.290
N1	C4	H8	112.363	N1	C4	H10	110.758
H2	N1	C3	110.839	H2	N1	C4	110.839
C3	N1	C4	103.247	C3	C5	C6	104.165
C3	C5	H11	110.105	C3	C5	H13	111.489
C4	C6	C5	104.165	C4	C6	H12	110.105
C4	C6	H14	111.489	C5	C3	H7	109.782
C5	C3	H9	113.126	C5	C6	H12	110.542
C5	C6	H14	112.486	C6	C4	H8	109.782
C6	C4	H10	113.126	C6	C5	H11	110.542
C6	C5	H13	112.486	H7	C3	H9	108.493
H8	C4	H10	108.493	H11	C5	H13	108.045
H12	C6	H14	108.045

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2/CEP-121G*

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: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)