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	hartrees
Energy at 0K	-208.624708
Energy at 298.15K	-208.636319
Nuclear repulsion energy	188.750365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3980	3249	3.36
2	A	3747	3060	3.31
3	A	3741	3055	0.01
4	A	3702	3023	9.34
5	A	3700	3021	0.71
6	A	3629	2963	2.21
7	A	3622	2958	1.84
8	A	3572	2916	11.42
9	A	3571	2915	8.11
10	A	1851	1511	0.61
11	A	1841	1503	4.94
12	A	1832	1496	0.27
13	A	1817	1484	0.41
14	A	1722	1406	0.10
15	A	1686	1377	9.64
16	A	1607	1312	0.20
17	A	1607	1312	9.11
18	A	1581	1291	8.37
19	A	1491	1217	1.57
20	A	1485	1213	0.95
21	A	1438	1174	0.04
22	A	1431	1169	11.09
23	A	1344	1097	2.05
24	A	1285	1050	1.18
25	A	1285	1049	0.77
26	A	1186	968	9.31
27	A	1125	919	0.59
28	A	1119	914	0.00
29	A	1069	873	0.09
30	A	1050	857	34.38
31	A	1000	816	0.09
32	A	898	733	4.99
33	A	743	607	0.48
34	A	661	540	26.21
35	A	272	222	4.75
36	A	62	51	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.001	-1.204	-0.344
H2	0.002	-2.148	0.076
C3	1.180	-0.442	0.154
C4	-1.179	-0.444	0.154
C5	0.776	1.039	-0.049
C6	-0.778	1.037	-0.049
H7	1.378	-0.637	1.212
H8	-1.377	-0.639	1.212
H9	2.072	-0.713	-0.412
H10	-2.070	-0.717	-0.412
H11	1.156	1.407	-0.998
H12	-1.158	1.405	-0.998
H13	1.182	1.668	0.738
H14	-1.185	1.666	0.738

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0335	1.4887	1.4887	2.3906	2.3906	2.1539	2.1539	2.1290	2.1290	2.9283	2.9283	3.2883	3.2882
H2	1.0335		2.0743	2.0743	3.2817	3.2817	2.3386	2.3386	2.5652	2.5652	3.8886	3.8886	4.0491	4.0491
C3	1.4887	2.0743		2.3584	1.5481	2.4624	1.0944	2.7739	1.0904	3.3102	2.1787	3.1943	2.1900	3.2214
C4	1.4887	2.0743	2.3584		2.4623	1.5481	2.7739	1.0944	3.3103	1.0904	3.1942	2.1787	3.2213	2.1900
C5	2.3906	3.2817	1.5481	2.4623		1.5547	2.1818	3.0072	2.2085	3.3641	1.0862	2.1856	1.0866	2.2045
C6	2.3906	3.2817	2.4624	1.5481	1.5547		3.0072	2.1818	3.3641	2.2085	2.1856	1.0862	2.2045	1.0866
H7	2.1539	2.3386	1.0944	2.7739	2.1818	3.0072		2.7548	1.7675	3.8125	3.0186	3.9353	2.3617	3.4780
H8	2.1539	2.3386	2.7739	1.0944	3.0072	2.1818	2.7548		3.8125	1.7675	3.9352	3.0188	3.4780	2.3617
H9	2.1290	2.5652	1.0904	3.3103	2.2085	3.3641	1.7675	3.8125		4.1422	2.3828	3.9066	2.7903	4.1938
H10	2.1290	2.5652	3.3102	1.0904	3.3641	2.2085	3.8125	1.7675	4.1422		3.9066	2.3828	4.1937	2.7902
H11	2.9283	3.8886	2.1787	3.1942	1.0862	2.1856	3.0186	3.9352	2.3828	3.9066		2.3136	1.7560	2.9255
H12	2.9283	3.8886	3.1943	2.1787	2.1856	1.0862	3.9353	3.0188	3.9066	2.3828	2.3136		2.9255	1.7560
H13	3.2883	4.0491	2.1900	3.2213	1.0866	2.2045	2.3617	3.4780	2.7903	4.1937	1.7560	2.9255		2.3664
H14	3.2882	4.0491	3.2214	2.1900	2.2045	1.0866	3.4780	2.3617	4.1938	2.7902	2.9255	1.7560	2.3664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	103.835	N1	C3	H7	112.086
N1	C3	H9	110.322	N1	C4	C6	103.835
N1	C4	H8	112.086	N1	C4	H10	110.319
H2	N1	C3	109.321	H2	N1	C4	109.321
C3	N1	C4	104.763	C3	C5	C6	105.046
C3	C5	H11	110.364	C3	C5	H13	111.242
C4	C6	C5	105.044	C4	C6	H12	110.369
C4	C6	H14	111.238	C5	C3	H7	110.128
C5	C3	H9	112.504	C5	C6	H12	110.448
C5	C6	H14	111.930	C6	C4	H8	110.133
C6	C4	H10	112.500	C6	C5	H11	110.445
C6	C5	H13	111.932	H7	C3	H9	108.000
H8	C4	H10	108.001	H11	C5	H13	107.832
H12	C6	H14	107.832

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: HF/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	-0.324
2	H	0.144
3	C	-0.024
4	C	-0.024
5	C	-0.104
6	C	-0.104
7	H	0.042
8	H	0.042
9	H	0.060
10	H	0.060
11	H	0.061
12	H	0.061
13	H	0.055
14	H	0.055

	x	y	z	Total
	-0.000	0.191	1.334	1.348
CHELPG
AIM
ESP

	x	y	z
x	3.986	0.000	0.000
y	0.000	3.830	-0.112
z	0.000	-0.112	3.104

<r²>	109.685
(<r²>)^1/2	10.473

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)