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	hartrees
Energy at 0K	-211.495086
Energy at 298.15K	-211.506554
Nuclear repulsion energy	188.838439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3459	0.74
2	A	3187	2980	66.46
3	A	3173	2968	23.35
4	A	3153	2949	47.37
5	A	3128	2926	21.53
6	A	3124	2922	47.65
7	A	3118	2916	36.53
8	A	3072	2873	69.09
9	A	3020	2824	92.52
10	A	1638	1532	0.98
11	A	1624	1519	3.50
12	A	1598	1494	2.98
13	A	1588	1485	3.35
14	A	1541	1441	8.55
15	A	1472	1376	1.01
16	A	1425	1332	1.45
17	A	1418	1326	1.62
18	A	1388	1298	25.36
19	A	1314	1229	1.27
20	A	1308	1224	3.08
21	A	1266	1184	2.54
22	A	1243	1162	5.61
23	A	1223	1143	16.53
24	A	1167	1092	11.50
25	A	1113	1041	1.00
26	A	1029	963	3.64
27	A	971	908	3.44
28	A	962	899	2.72
29	A	940	879	0.65
30	A	925	865	2.70
31	A	883	825	1.13
32	A	779	728	33.93
33	A	617	577	1.56
34	A	501	469	146.20
35	A	259	242	1.42
36	A	63	59	3.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.071	-1.217	-0.178
H2	0.174	-2.155	0.176
C3	1.255	-0.334	-0.046
C4	-1.164	-0.502	0.189
C5	0.658	1.086	0.170
C6	-0.834	0.945	-0.223
H7	1.901	-0.617	0.796
H8	-1.392	-0.544	1.268
H9	1.862	-0.380	-0.956
H10	-2.021	-0.911	-0.352
H11	1.178	1.848	-0.416
H12	-0.956	1.053	-1.305
H13	0.736	1.372	1.225
H14	-1.471	1.683	0.270

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0074	1.4834	1.4738	2.4027	2.3444	2.1588	2.1650	2.1243	2.1216	3.2679	2.7348	3.0192	3.3157
H2	1.0074		2.1296	2.1262	3.2771	3.2836	2.3948	2.4979	2.6984	2.5774	4.1692	3.7095	3.7221	4.1767
C3	1.4834	2.1296		2.4366	1.5556	2.4556	1.0987	2.9634	1.0947	3.3408	2.2143	2.8975	2.1900	3.4063
C4	1.4738	2.1262	2.4366		2.4176	1.5405	3.1271	1.1036	3.2377	1.0932	3.3729	2.1671	2.8626	2.2083
C5	2.4027	3.2771	1.5556	2.4176		1.5495	2.1994	2.8406	2.2064	3.3825	1.0930	2.1869	1.0956	2.2139
C6	2.3444	3.2836	2.4556	1.5405	1.5495		3.3104	2.1801	3.0917	2.2070	2.2139	1.0944	2.1778	1.0933
H7	2.1588	2.3948	1.0987	3.1271	2.1994	3.3104		3.3283	1.7689	4.0978	2.8404	3.9200	2.3448	4.1160
H8	2.1650	2.4979	2.9634	1.1036	2.8406	2.1801	3.3283		3.9452	1.7766	3.8946	3.0602	2.8639	2.4418
H9	2.1243	2.6984	1.0947	3.2377	2.2064	3.0917	1.7689	3.9452		3.9651	2.3924	3.1799	3.0161	4.1075
H10	2.1216	2.5774	3.3408	1.0932	3.3825	2.2070	4.0978	1.7766	3.9651		4.2252	2.4293	3.9116	2.7241
H11	3.2679	4.1692	2.2143	3.3729	1.0930	2.2139	2.8404	3.8946	2.3924	4.2252		2.4444	1.7654	2.7421
H12	2.7348	3.7095	2.8975	2.1671	2.1869	1.0944	3.9200	3.0602	3.1799	2.4293	2.4444		3.0601	1.7738
H13	3.0192	3.7221	2.1900	2.8626	1.0956	2.1778	2.3448	2.8639	3.0161	3.9116	1.7654	3.0601		2.4246
H14	3.3157	4.1767	3.4063	2.2083	2.2139	1.0933	4.1160	2.4418	4.1075	2.7241	2.7421	1.7738	2.4246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	104.467	N1	C3	H7	112.604
N1	C3	H9	110.060	N1	C4	C6	102.086
N1	C4	H8	113.501	N1	C4	H10	110.599
H2	N1	C3	116.208	H2	N1	C4	116.689
C3	N1	C4	110.963	C3	C5	C6	104.528
C3	C5	H11	112.271	C3	C5	H13	110.177
C4	C6	C5	102.959	C4	C6	H12	109.498
C4	C6	H14	112.859	C5	C3	H7	110.739
C5	C3	H9	111.527	C5	C6	H12	110.429
C5	C6	H14	112.660	C6	C4	H8	109.984
C6	C4	H10	112.755	C6	C5	H11	112.676
C6	C5	H13	109.646	H7	C3	H9	107.500
H8	C4	H10	107.943	H11	C5	H13	107.538
H12	C6	H14	108.353

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)