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	hartrees
Energy at 0K	-211.938033
Energy at 298.15K	-211.949643
HF Energy	-211.164570
Nuclear repulsion energy	190.834358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3598	3380	0.85
2	A'	3220	3024	47.82
3	A'	3183	2989	6.52
4	A'	3155	2963	41.22
5	A'	3031	2847	138.46
6	A'	1573	1477	0.39
7	A'	1548	1454	4.84
8	A'	1425	1338	1.84
9	A'	1352	1270	1.99
10	A'	1273	1196	1.21
11	A'	1249	1173	7.04
12	A'	1101	1034	0.30
13	A'	1026	964	3.84
14	A'	970	911	4.70
15	A'	933	876	2.72
16	A'	906	851	73.12
17	A'	792	744	29.48
18	A'	595	559	45.26
19	A'	315	296	4.98
20	A"	3202	3007	1.49
21	A"	3180	2987	51.10
22	A"	3145	2954	23.25
23	A"	3031	2847	43.51
24	A"	1555	1461	0.61
25	A"	1526	1433	0.77
26	A"	1457	1368	7.63
27	A"	1352	1270	9.58
28	A"	1330	1249	17.03
29	A"	1266	1189	5.02
30	A"	1223	1149	1.18
31	A"	1160	1089	9.64
32	A"	1132	1063	0.76
33	A"	964	905	0.43
34	A"	895	840	2.61
35	A"	637	598	0.81
36	A"	81	76	0.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.552	-1.083	0.000
H2	0.460	-2.094	0.000
C3	-0.107	-0.468	1.153
C4	-0.107	-0.468	-1.153
C5	-0.107	1.018	0.774
C6	-0.107	1.018	-0.774
H7	-1.142	-0.820	1.279
H8	-1.142	-0.820	-1.279
H9	0.440	-0.679	2.071
H10	0.440	-0.679	-2.071
H11	0.791	1.499	1.155
H12	0.791	1.499	-1.155
H13	-0.967	1.538	1.192
H14	-0.967	1.538	-1.192

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0151	1.4637	1.4637	2.3335	2.3335	2.1380	2.1380	2.1130	2.1130	2.8389	2.8389	3.2557	3.2557
H2	1.0151		2.0726	2.0726	3.2561	3.2561	2.4130	2.4130	2.5084	2.5084	3.7887	3.7887	4.0808	4.0808
C3	1.4637	2.0726		2.3067	1.5332	2.4335	1.1001	2.6662	1.0889	3.2772	2.1626	3.1633	2.1833	3.2043
C4	1.4637	2.0726	2.3067		2.4335	1.5332	2.6662	1.1001	3.2772	1.0889	3.1633	2.1626	3.2043	2.1833
C5	2.3335	3.2561	1.5332	2.4335		1.5482	2.1686	2.9431	2.2042	3.3572	1.0883	2.1821	1.0889	2.2086
C6	2.3335	3.2561	2.4335	1.5332	1.5482		2.9431	2.1686	3.3572	2.2042	2.1821	1.0883	2.2086	1.0889
H7	2.1380	2.4130	1.1001	2.6662	2.1686	2.9431		2.5571	1.7746	3.7068	3.0219	3.8782	2.3668	3.4205
H8	2.1380	2.4130	2.6662	1.1001	2.9431	2.1686	2.5571		3.7068	1.7746	3.8782	3.0219	3.4205	2.3668
H9	2.1130	2.5084	1.0889	3.2772	2.2042	3.3572	1.7746	3.7068		4.1420	2.3886	3.9084	2.7690	4.1886
H10	2.1130	2.5084	3.2772	1.0889	3.3572	2.2042	3.7068	1.7746	4.1420		3.9084	2.3886	4.1886	2.7690
H11	2.8389	3.7887	2.1626	3.1633	1.0883	2.1821	3.0219	3.8782	2.3886	3.9084		2.3105	1.7592	2.9334
H12	2.8389	3.7887	3.1633	2.1626	2.1821	1.0883	3.8782	3.0219	3.9084	2.3886	2.3105		2.9334	1.7592
H13	3.2557	4.0808	2.1833	3.2043	1.0889	2.2086	2.3668	3.4205	2.7690	4.1886	1.7592	2.9334		2.3847
H14	3.2557	4.0808	3.2043	2.1833	2.2086	1.0889	3.4205	2.3668	4.1886	2.7690	2.9334	1.7592	2.3847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.248	N1	C3	H7	112.232
N1	C3	H9	110.895	N1	C4	C6	102.248
N1	C4	H8	112.232	N1	C4	H10	110.895
H2	N1	C3	112.200	H2	N1	C4	112.200
C3	N1	C4	103.996	C3	C5	C6	104.321
C3	C5	H11	110.009	C3	C5	H13	111.621
C4	C6	C5	104.321	C4	C6	H12	110.009
C4	C6	H14	111.621	C5	C3	H7	109.789
C5	C3	H9	113.327	C5	C6	H12	110.501
C5	C6	H14	112.587	C6	C4	H8	109.789
C6	C4	H10	113.327	C6	C5	H11	110.501
C6	C5	H13	112.587	H7	C3	H9	108.332
H8	C4	H10	108.332	H11	C5	H13	107.803
H12	C6	H14	107.803

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)