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	hartrees
Energy at 0K	-210.439695
Energy at 298.15K	-210.451079
HF Energy	-209.972316
Nuclear repulsion energy	187.674791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3452	3284	1.11
2	A	3184	3029	40.81
3	A	3165	3011	9.23
4	A	3141	2988	25.99
5	A	3127	2975	30.15
6	A	3121	2969	23.49
7	A	3114	2963	20.30
8	A	3030	2882	63.12
9	A	2999	2853	69.43
10	A	1622	1543	1.87
11	A	1605	1527	3.00
12	A	1591	1514	2.63
13	A	1575	1498	2.90
14	A	1471	1399	1.98
15	A	1433	1363	0.67
16	A	1403	1335	2.03
17	A	1375	1308	4.56
18	A	1335	1270	13.10
19	A	1313	1249	8.21
20	A	1268	1207	1.92
21	A	1248	1187	4.63
22	A	1232	1172	0.17
23	A	1153	1096	7.34
24	A	1090	1037	10.46
25	A	1074	1022	5.73
26	A	1027	977	7.53
27	A	936	890	1.66
28	A	923	878	0.15
29	A	898	855	3.85
30	A	888	845	0.71
31	A	830	790	5.17
32	A	791	752	44.43
33	A	616	586	11.55
34	A	556	529	75.56
35	A	281	267	3.85
36	A	29	27	1.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	-1.208	-0.306
H2	0.204	-2.168	0.032
C3	1.256	-0.326	0.054
C4	-1.132	-0.532	0.249
C5	0.648	1.125	0.086
C6	-0.877	0.926	-0.201
H7	1.686	-0.564	1.040
H8	-1.207	-0.575	1.350
H9	2.039	-0.427	-0.703
H10	-2.037	-0.961	-0.191
H11	1.116	1.777	-0.656
H12	-1.065	0.996	-1.275
H13	0.790	1.567	1.078
H14	-1.500	1.651	0.331

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0246	1.5088	1.4985	2.4313	2.3435	2.1877	2.1934	2.1407	2.1398	3.1771	2.6686	3.1790	3.3307
H2	1.0246		2.1211	2.1222	3.3231	3.2856	2.4053	2.5022	2.6342	2.5545	4.1073	3.6509	3.9221	4.1924
C3	1.5088	2.1211		2.4047	1.5740	2.4873	1.1012	2.7939	1.0937	3.3625	2.2249	2.9845	2.2018	3.4036
C4	1.4985	2.1222	2.4047		2.4375	1.5474	2.9266	1.1043	3.3122	1.0936	3.3474	2.1596	2.9640	2.2161
C5	2.4313	3.3231	1.5740	2.4375		1.5650	2.1997	2.8157	2.2286	3.4111	1.0931	2.1925	1.0944	2.2252
C6	2.3435	3.2856	2.4873	1.5474	1.5650		3.2140	2.1833	3.2543	2.2146	2.2146	1.0932	2.1963	1.0936
H7	2.1877	2.4053	1.1012	2.9266	2.1997	3.2140		2.9090	1.7836	3.9408	2.9466	3.9197	2.3115	3.9445
H8	2.1934	2.5022	2.7939	1.1043	2.8157	2.1833	2.9090		3.8432	1.7922	3.8667	3.0627	2.9408	2.4662
H9	2.1407	2.6342	1.0937	3.3122	2.2286	3.2543	1.7836	3.8432		4.1424	2.3907	3.4630	2.9505	4.2325
H10	2.1398	2.5545	3.3625	1.0936	3.4111	2.2146	3.9408	1.7922	4.1424		4.2014	2.4388	3.9983	2.7172
H11	3.1771	4.1073	2.2249	3.3474	1.0931	2.2146	2.9466	3.8667	2.3907	4.2014		2.3984	1.7761	2.7984
H12	2.6686	3.6509	2.9845	2.1596	2.1925	1.0932	3.9197	3.0627	3.4630	2.4388	2.3984		3.0503	1.7883
H13	3.1790	3.9221	2.2018	2.9640	1.0944	2.1963	2.3115	2.9408	2.9505	3.9983	1.7761	3.0503		2.4100
H14	3.3307	4.1924	3.4036	2.2161	2.2252	1.0936	3.9445	2.4662	4.2325	2.7172	2.7984	1.7883	2.4100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	104.106	N1	C3	H7	112.976
N1	C3	H9	109.652	N1	C4	C6	100.586
N1	C4	H8	113.995	N1	C4	H10	110.303
H2	N1	C3	112.296	H2	N1	C4	113.176
C3	N1	C4	106.186	C3	C5	C6	104.817
C3	C5	H11	111.802	C3	C5	H13	109.904
C4	C6	C5	103.101	C4	C6	H12	108.512
C4	C6	H14	112.974	C5	C3	H7	109.351
C5	C3	H9	112.059	C5	C6	H12	109.868
C5	C6	H14	112.434	C6	C4	H8	109.717
C6	C4	H10	112.844	C6	C5	H11	111.615
C6	C5	H13	110.095	H7	C3	H9	108.696
H8	C4	H10	109.248	H11	C5	H13	108.575
H12	C6	H14	109.723

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)