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	hartrees
Energy at 0K	-211.527599
Energy at 298.15K	-211.538962
HF Energy	-211.050086
Nuclear repulsion energy	187.849227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3370	0.29
2	A'	3154	2996	68.38
3	A'	3121	2966	7.52
4	A'	3093	2939	43.69
5	A'	2965	2817	135.68
6	A'	1597	1517	0.96
7	A'	1577	1499	3.06
8	A'	1438	1366	1.35
9	A'	1361	1293	2.43
10	A'	1266	1203	1.03
11	A'	1252	1189	5.41
12	A'	1099	1044	1.40
13	A'	1026	975	8.46
14	A'	950	902	0.74
15	A'	905	860	0.60
16	A'	857	814	31.85
17	A'	766	727	52.93
18	A'	566	538	98.41
19	A'	265	251	5.02
20	A"	3133	2976	6.91
21	A"	3115	2960	48.63
22	A"	3082	2928	22.11
23	A"	2962	2814	44.62
24	A"	1583	1504	1.98
25	A"	1562	1484	0.90
26	A"	1487	1413	3.74
27	A"	1376	1308	0.36
28	A"	1345	1278	21.86
29	A"	1291	1226	6.43
30	A"	1229	1167	0.03
31	A"	1157	1099	8.97
32	A"	1124	1067	7.67
33	A"	949	902	0.27
34	A"	897	853	3.25
35	A"	651	619	1.19
36	A"	7	6	0.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.506	-1.121	0.000
H2	0.469	-2.140	0.000
C3	-0.100	-0.469	1.191
C4	-0.100	-0.469	-1.191
C5	-0.100	1.033	0.786
C6	-0.100	1.033	-0.786
H7	-1.138	-0.808	1.387
H8	-1.138	-0.808	-1.387
H9	0.500	-0.670	2.087
H10	0.500	-0.670	-2.087
H11	0.803	1.528	1.166
H12	0.803	1.528	-1.166
H13	-0.971	1.559	1.199
H14	-0.971	1.559	-1.199

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0196	1.4867	1.4867	2.3713	2.3713	2.1732	2.1732	2.1354	2.1354	2.9091	2.9091	3.2865	3.2865
H2	1.0196		2.1292	2.1292	3.3177	3.3177	2.5058	2.5058	2.5532	2.5532	3.8629	3.8629	4.1465	4.1465
C3	1.4867	2.1292		2.3821	1.5558	2.4825	1.1093	2.7995	1.0970	3.3387	2.1913	3.2185	2.2075	3.2533
C4	1.4867	2.1292	2.3821		2.4825	1.5558	2.7995	1.1093	3.3387	1.0970	3.2185	2.1913	3.2533	2.2075
C5	2.3713	3.3177	1.5558	2.4825		1.5710	2.1972	3.0306	2.2256	3.3928	1.0975	2.2066	1.0983	2.2300
C6	2.3713	3.3177	2.4825	1.5558	1.5710		3.0306	2.1972	3.3928	2.2256	2.2066	1.0975	2.2300	1.0983
H7	2.1732	2.5058	1.1093	2.7995	2.1972	3.0306		2.7735	1.7871	3.8433	3.0445	3.9672	2.3805	3.5094
H8	2.1732	2.5058	2.7995	1.1093	3.0306	2.1972	2.7735		3.8433	1.7871	3.9672	3.0445	3.5094	2.3805
H9	2.1354	2.5532	1.0970	3.3387	2.2256	3.3928	1.7871	3.8433		4.1743	2.4014	3.9376	2.8145	4.2343
H10	2.1354	2.5532	3.3387	1.0970	3.3928	2.2256	3.8433	1.7871	4.1743		3.9376	2.4014	4.2343	2.8145
H11	2.9091	3.8629	2.1913	3.2185	1.0975	2.2066	3.0445	3.9672	2.4014	3.9376		2.3327	1.7741	2.9564
H12	2.9091	3.8629	3.2185	2.1913	2.2066	1.0975	3.9672	3.0445	3.9376	2.4014	2.3327		2.9564	1.7741
H13	3.2865	4.1465	2.2075	3.2533	1.0983	2.2300	2.3805	3.5094	2.8145	4.2343	1.7741	2.9564		2.3974
H14	3.2865	4.1465	3.2533	2.2075	2.2300	1.0983	3.5094	2.3805	4.2343	2.8145	2.9564	1.7741	2.3974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.383	N1	C3	H7	112.872
N1	C3	H9	110.572	N1	C4	C6	102.383
N1	C4	H8	112.872	N1	C4	H10	110.572
H2	N1	C3	115.046	H2	N1	C4	115.046
C3	N1	C4	106.477	C3	C5	C6	105.109
C3	C5	H11	110.161	C3	C5	H13	111.384
C4	C6	C5	105.109	C4	C6	H12	110.161
C4	C6	H14	111.384	C5	C3	H7	109.924
C5	C3	H9	112.916	C5	C6	H12	110.306
C5	C6	H14	112.099	C6	C4	H8	109.924
C6	C4	H10	112.916	C6	C5	H11	110.306
C6	C5	H13	112.099	H7	C3	H9	108.183
H8	C4	H10	108.183	H11	C5	H13	107.797
H12	C6	H14	107.797

All results from a given calculation for C₄H₉N (Pyrrolidine)

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

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)