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	hartrees
Energy at 0K	-210.493456
Energy at 298.15K	-210.504796
HF Energy	-209.971076
Nuclear repulsion energy	187.074814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3403	3271	3.74
2	A	3122	3000	48.57
3	A	3101	2980	4.96
4	A	3085	2965	15.89
5	A	3074	2955	40.80
6	A	3067	2948	32.94
7	A	3058	2939	14.02
8	A	2954	2839	74.33
9	A	2942	2828	57.94
10	A	1595	1533	1.92
11	A	1579	1517	1.89
12	A	1570	1509	3.27
13	A	1553	1492	1.61
14	A	1463	1406	2.31
15	A	1422	1367	0.48
16	A	1377	1323	1.44
17	A	1354	1301	6.45
18	A	1330	1278	11.59
19	A	1296	1246	8.94
20	A	1252	1203	4.26
21	A	1248	1199	2.19
22	A	1222	1174	0.04
23	A	1128	1084	5.48
24	A	1082	1040	7.44
25	A	1066	1025	3.29
26	A	1025	985	14.50
27	A	923	887	0.80
28	A	904	869	0.22
29	A	885	850	3.30
30	A	868	834	2.17
31	A	837	804	26.59
32	A	761	732	36.57
33	A	635	610	8.01
34	A	561	539	66.85
35	A	278	267	5.19
36	A	21	20	0.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.034	-1.194	-0.355
H2	0.085	-2.182	-0.080
C3	1.220	-0.404	0.133
C4	-1.159	-0.491	0.228
C5	0.733	1.087	0.002
C6	-0.838	0.992	-0.127
H7	1.468	-0.614	1.191
H8	-1.240	-0.603	1.327
H9	2.099	-0.614	-0.489
H10	-2.085	-0.848	-0.241
H11	1.164	1.563	-0.888
H12	-1.136	1.183	-1.165
H13	1.027	1.667	0.886
H14	-1.354	1.699	0.534

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0272	1.5064	1.5026	2.4130	2.3646	2.1874	2.1916	2.1494	2.1497	3.0269	2.7704	3.2734	3.3300
H2	1.0272		2.1201	2.1225	3.3343	3.3064	2.4467	2.4965	2.5847	2.5529	3.9802	3.7411	4.0789	4.1852
C3	1.5064	2.1201		2.3824	1.5739	2.4997	1.1069	2.7414	1.0974	3.3551	2.2163	3.1228	2.2119	3.3478
C4	1.5026	2.1225	2.3824		2.4746	1.5584	2.8012	1.1083	3.3385	1.0973	3.2955	2.1778	3.1419	2.2199
C5	2.4130	3.3343	1.5739	2.4746		1.5792	2.2020	2.9167	2.2364	3.4273	1.0968	2.2058	1.0977	2.2395
C6	2.3646	3.3064	2.4997	1.5584	1.5792		3.1038	2.1955	3.3669	2.2258	2.2163	1.0970	2.2273	1.0973
H7	2.1874	2.4467	1.1069	2.8012	2.2020	3.1038		2.7116	1.7942	3.8380	3.0251	3.9449	2.3429	3.7077
H8	2.1916	2.4965	2.7414	1.1083	2.9167	2.1955	2.7116		3.8010	1.7985	3.9212	3.0680	3.2381	2.4371
H9	2.1494	2.5847	1.0974	3.3385	2.2364	3.3669	1.7942	3.8010		4.1978	2.4026	3.7621	2.8711	4.2806
H10	2.1497	2.5529	3.3551	1.0973	3.4273	2.2258	3.8380	1.7985	4.1978		4.0970	2.4246	4.1571	2.7609
H11	3.0269	3.9802	2.2163	3.2955	1.0968	2.2163	3.0251	3.9212	2.4026	4.0970		2.3478	1.7827	2.8955
H12	2.7704	3.7411	3.1228	2.1778	2.2058	1.0970	3.9449	3.0680	3.7621	2.4246	2.3478		3.0206	1.7897
H13	3.2734	4.0789	2.2119	3.1419	1.0977	2.2273	2.3429	3.2381	2.8711	4.1571	1.7827	3.0206		2.4076
H14	3.3300	4.1852	3.3478	2.2199	2.2395	1.0973	3.7077	2.4371	4.2806	2.7609	2.8955	1.7897	2.4076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	103.113	N1	C3	H7	112.760
N1	C3	H9	110.286	N1	C4	C6	101.144
N1	C4	H8	113.299	N1	C4	H10	110.587
H2	N1	C3	112.220	H2	N1	C4	112.724
C3	N1	C4	104.698	C3	C5	C6	104.894
C3	C5	H11	110.901	C3	C5	H13	110.502
C4	C6	C5	104.130	C4	C6	H12	108.959
C4	C6	H14	112.258	C5	C3	H7	109.205
C5	C3	H9	112.467	C5	C6	H12	109.708
C5	C6	H14	112.346	C6	C4	H8	109.683
C6	C4	H10	112.730	C6	C5	H11	110.536
C6	C5	H13	111.350	H7	C3	H9	108.966
H8	C4	H10	109.262	H11	C5	H13	108.646
H12	C6	H14	109.297

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)