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	hartrees
Energy at 0K	-211.869016
Energy at 298.15K	-211.880603
HF Energy	-211.144142
Nuclear repulsion energy	190.197969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3342	0.65
2	A'	3186	2991	54.79
3	A'	3152	2958	7.91
4	A'	3134	2942	38.18
5	A'	3017	2831	113.76
6	A'	1594	1496	0.80
7	A'	1570	1474	4.13
8	A'	1446	1357	1.97
9	A'	1368	1284	1.76
10	A'	1290	1211	0.60
11	A'	1271	1193	9.18
12	A'	1112	1044	0.74
13	A'	1041	977	6.93
14	A'	981	921	3.06
15	A'	940	883	13.81
16	A'	926	869	59.55
17	A'	799	750	19.98
18	A'	599	562	42.26
19	A'	307	288	4.94
20	A"	3168	2973	1.79
21	A"	3147	2954	60.96
22	A"	3126	2934	15.47
23	A"	3014	2829	32.96
24	A"	1576	1479	1.29
25	A"	1549	1454	0.89
26	A"	1485	1394	7.41
27	A"	1372	1288	11.36
28	A"	1347	1264	14.29
29	A"	1288	1209	5.69
30	A"	1240	1164	0.45
31	A"	1174	1102	9.62
32	A"	1142	1072	0.26
33	A"	969	910	0.24
34	A"	899	844	2.30
35	A"	646	606	0.71
36	A"	64	60	0.21

Atom	x (Å)	y (Å)	z (Å)
N1	0.546	-1.093	0.000
H2	0.416	-2.102	0.000
C3	-0.105	-0.469	1.156
C4	-0.105	-0.469	-1.156
C5	-0.105	1.022	0.776
C6	-0.105	1.022	-0.776
H7	-1.142	-0.819	1.299
H8	-1.142	-0.819	-1.299
H9	0.451	-0.677	2.076
H10	0.451	-0.677	-2.076
H11	0.796	1.509	1.159
H12	0.796	1.509	-1.159
H13	-0.968	1.546	1.197
H14	-0.968	1.546	-1.197

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0178	1.4664	1.4664	2.3447	2.3447	2.1479	2.1479	2.1189	2.1189	2.8590	2.8590	3.2691	3.2691
H2	1.0178		2.0681	2.0681	3.2610	3.2610	2.4006	2.4006	2.5179	2.5179	3.8114	3.8114	4.0812	4.0812
C3	1.4664	2.0681		2.3127	1.5383	2.4405	1.1045	2.6884	1.0943	3.2860	2.1729	3.1753	2.1919	3.2158
C4	1.4664	2.0681	2.3127		2.4405	1.5383	2.6884	1.1045	3.2860	1.0943	3.1753	2.1729	3.2158	2.1919
C5	2.3447	3.2610	1.5383	2.4405		1.5521	2.1770	2.9616	2.2102	3.3657	1.0932	2.1893	1.0937	2.2164
C6	2.3447	3.2610	2.4405	1.5383	1.5521		2.9616	2.1770	3.3657	2.2102	2.1893	1.0932	2.2164	1.0937
H7	2.1479	2.4006	1.1045	2.6884	2.1770	2.9616		2.5977	1.7783	3.7344	3.0325	3.9010	2.3736	3.4429
H8	2.1479	2.4006	2.6884	1.1045	2.9616	2.1770	2.5977		3.7344	1.7783	3.9010	3.0325	3.4429	2.3736
H9	2.1189	2.5179	1.0943	3.2860	2.2102	3.3657	1.7783	3.7344		4.1512	2.3954	3.9193	2.7796	4.2031
H10	2.1189	2.5179	3.2860	1.0943	3.3657	2.2102	3.7344	1.7783	4.1512		3.9193	2.3954	4.2031	2.7796
H11	2.8590	3.8114	2.1729	3.1753	1.0932	2.1893	3.0325	3.9010	2.3954	3.9193		2.3182	1.7644	2.9434
H12	2.8590	3.8114	3.1753	2.1729	2.1893	1.0932	3.9010	3.0325	3.9193	2.3954	2.3182		2.9434	1.7644
H13	3.2691	4.0812	2.1919	3.2158	1.0937	2.2164	2.3736	3.4429	2.7796	4.2031	1.7644	2.9434		2.3943
H14	3.2691	4.0812	3.2158	2.1919	2.2164	1.0937	3.4429	2.3736	4.2031	2.7796	2.9434	1.7644	2.3943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.558	N1	C3	H7	112.570
N1	C3	H9	110.844	N1	C4	C6	102.558
N1	C4	H8	112.570	N1	C4	H10	110.844
H2	N1	C3	111.434	H2	N1	C4	111.434
C3	N1	C4	104.099	C3	C5	C6	104.312
C3	C5	H11	110.176	C3	C5	H13	111.652
C4	C6	C5	104.312	C4	C6	H12	110.176
C4	C6	H14	111.652	C5	C3	H7	109.837
C5	C3	H9	113.104	C5	C6	H12	110.510
C5	C6	H14	112.644	C6	C4	H8	109.837
C6	C4	H10	113.104	C6	C5	H11	110.510
C6	C5	H13	112.644	H7	C3	H9	107.955
H8	C4	H10	107.955	H11	C5	H13	107.564
H12	C6	H14	107.564

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)