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	hartrees
Energy at 0K	-209.991114
Energy at 298.15K	-210.002385
Nuclear repulsion energy	186.084671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3548	3166	12.98
2	A	3475	3101	3.79
3	A	3466	3093	0.01
4	A	3414	3046	8.71
5	A	3411	3044	1.42
6	A	3361	3000	2.91
7	A	3357	2996	1.93
8	A	3278	2925	18.09
9	A	3278	2925	12.41
10	A	1688	1507	0.57
11	A	1676	1496	2.22
12	A	1673	1493	1.09
13	A	1664	1485	0.60
14	A	1542	1376	0.05
15	A	1511	1348	3.92
16	A	1446	1290	1.28
17	A	1432	1278	0.64
18	A	1408	1257	9.52
19	A	1346	1201	3.67
20	A	1342	1198	2.24
21	A	1295	1155	0.01
22	A	1288	1149	3.13
23	A	1187	1059	3.53
24	A	1175	1048	2.72
25	A	1163	1037	1.20
26	A	1097	979	6.89
27	A	1024	914	2.79
28	A	1008	899	0.37
29	A	969	865	2.30
30	A	923	824	19.38
31	A	913	815	0.31
32	A	811	724	5.10
33	A	672	600	0.39
34	A	593	529	26.28
35	A	265	237	5.12
36	A	81	72	0.21

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	-1.223	-0.380
H2	0.000	-2.167	0.108
C3	1.190	-0.446	0.170
C4	-1.190	-0.446	0.170
C5	0.787	1.049	-0.055
C6	-0.787	1.049	-0.055
H7	1.363	-0.634	1.252
H8	-1.363	-0.634	1.252
H9	2.106	-0.728	-0.381
H10	-2.106	-0.728	-0.381
H11	1.171	1.408	-1.023
H12	-1.171	1.408	-1.023
H13	1.198	1.696	0.737
H14	-1.198	1.696	0.736

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0628	1.5237	1.5237	2.4260	2.4259	2.2063	2.2063	2.1637	2.1637	2.9504	2.9502	3.3467	3.3468
H2	1.0628		2.0935	2.0935	3.3150	3.3150	2.3494	2.3494	2.5973	2.5974	3.9282	3.9280	4.0933	4.0934
C3	1.5237	2.0935		2.3793	1.5643	2.4882	1.1116	2.7789	1.1061	3.3536	2.2044	3.2297	2.2154	3.2571
C4	1.5237	2.0935	2.3793		2.4882	1.5643	2.7789	1.1116	3.3536	1.1061	3.2298	2.2044	3.2570	2.2154
C5	2.4260	3.3150	1.5643	2.4882		1.5735	2.2072	3.0268	2.2373	3.4109	1.1015	2.2131	1.1020	2.2326
C6	2.4259	3.3150	2.4882	1.5643	1.5735		3.0269	2.2072	3.4109	2.2373	2.2132	1.1015	2.2325	1.1020
H7	2.2063	2.3494	1.1116	2.7789	2.2072	3.0269		2.7263	1.7963	3.8356	3.0626	3.9704	2.3917	3.5005
H8	2.2063	2.3494	2.7789	1.1116	3.0268	2.2072	2.7263		3.8356	1.7963	3.9704	3.0627	3.5001	2.3918
H9	2.1637	2.5973	1.1061	3.3536	2.2373	3.4109	1.7963	3.8356		4.2127	2.4186	3.9641	2.8196	4.2478
H10	2.1637	2.5974	3.3536	1.1061	3.4109	2.2373	3.8356	1.7963	4.2127		3.9644	2.4186	4.2476	2.8195
H11	2.9504	3.9282	2.2044	3.2298	1.1015	2.2132	3.0626	3.9704	2.4186	3.9644		2.3418	1.7832	2.9648
H12	2.9502	3.9280	3.2297	2.2044	2.2131	1.1015	3.9704	3.0627	3.9641	2.4186	2.3418		2.9649	1.7832
H13	3.3467	4.0933	2.2154	3.2570	1.1020	2.2325	2.3917	3.5001	2.8196	4.2476	1.7832	2.9649		2.3958
H14	3.3468	4.0934	3.2571	2.2154	2.2326	1.1020	3.5005	2.3918	4.2478	2.8195	2.9648	1.7832	2.3958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	103.547	N1	C3	H7	112.764
N1	C3	H9	109.702	N1	C4	C6	103.545
N1	C4	H8	112.764	N1	C4	H10	109.704
H2	N1	C3	106.717	H2	N1	C4	106.718
C3	N1	C4	102.664	C3	C5	C6	104.924
C3	C5	H11	110.363	C3	C5	H13	111.194
C4	C6	C5	104.924	C4	C6	H12	110.360
C4	C6	H14	111.197	C5	C3	H7	109.989
C5	C3	H9	112.686	C5	C6	H12	110.409
C5	C6	H14	111.907	C6	C4	H8	109.989
C6	C4	H10	112.686	C6	C5	H11	110.411
C6	C5	H13	111.905	H7	C3	H9	108.184
H8	C4	H10	108.184	H11	C5	H13	108.052
H12	C6	H14	108.052

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYP/STO-3G

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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Number	Element	Mulliken
1	N	-0.299
2	H	0.148
3	C	-0.069
4	C	-0.069
5	C	-0.134
6	C	-0.134
7	H	0.058
8	H	0.058
9	H	0.075
10	H	0.075
11	H	0.076
12	H	0.076
13	H	0.070
14	H	0.070

	x	y	z	Total
	0.000	0.201	1.396	1.410
CHELPG
AIM
ESP

	x	y	z
x	4.241	0.000	0.000
y	0.000	4.036	-0.106
z	0.000	-0.106	3.230

<r²>	111.643
(<r²>)^1/2	10.566

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)