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	hartrees
Energy at 0K	-211.520975
Energy at 298.15K	-211.532341
HF Energy	-211.050029
Nuclear repulsion energy	187.816833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3394	0.31
2	A'	3153	3017	68.68
3	A'	3121	2986	7.51
4	A'	3093	2959	43.86
5	A'	2965	2837	135.73
6	A'	1597	1528	0.95
7	A'	1578	1509	3.03
8	A'	1437	1375	1.37
9	A'	1361	1302	2.42
10	A'	1266	1211	1.08
11	A'	1252	1197	5.37
12	A'	1099	1051	1.41
13	A'	1026	982	8.52
14	A'	950	909	0.71
15	A'	905	866	0.59
16	A'	857	820	31.99
17	A'	766	733	52.85
18	A'	567	542	98.05
19	A'	264	253	5.03
20	A"	3132	2997	7.00
21	A"	3115	2980	48.72
22	A"	3082	2948	22.16
23	A"	2962	2834	44.72
24	A"	1583	1515	2.00
25	A"	1562	1495	0.90
26	A"	1487	1423	3.72
27	A"	1376	1316	0.41
28	A"	1345	1287	21.74
29	A"	1291	1235	6.47
30	A"	1229	1175	0.02
31	A"	1157	1107	8.97
32	A"	1123	1075	7.72
33	A"	949	908	0.27
34	A"	897	859	3.24
35	A"	651	623	1.20
36	A"	9	8	0.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.506	-1.121	0.000
H2	0.467	-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	1.388
H8	-1.138	-0.808	-1.388
H9	0.501	-0.670	2.087
H10	0.501	-0.670	-2.087
H11	0.803	1.528	1.167
H12	0.803	1.528	-1.167
H13	-0.971	1.560	1.199
H14	-0.971	1.560	-1.199

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0197	1.4870	1.4870	2.3718	2.3718	2.1736	2.1736	2.1356	2.1356	2.9100	2.9100	3.2870	3.2870
H2	1.0197		2.1293	2.1293	3.3181	3.3181	2.5054	2.5054	2.5536	2.5536	3.8639	3.8639	4.1466	4.1466
C3	1.4870	2.1293		2.3827	1.5561	2.4830	1.1094	2.8006	1.0972	3.3392	2.1917	3.2191	2.2078	3.2538
C4	1.4870	2.1293	2.3827		2.4830	1.5561	2.8006	1.1094	3.3392	1.0972	3.2191	2.1917	3.2538	2.2078
C5	2.3718	3.3181	1.5561	2.4830		1.5713	2.1975	3.0315	2.2258	3.3932	1.0976	2.2070	1.0985	2.2303
C6	2.3718	3.3181	2.4830	1.5561	1.5713		3.0315	2.1975	3.3932	2.2258	2.2070	1.0976	2.2303	1.0985
H7	2.1736	2.5054	1.1094	2.8006	2.1975	3.0315		2.7752	1.7873	3.8444	3.0449	3.9681	2.3807	3.5102
H8	2.1736	2.5054	2.8006	1.1094	3.0315	2.1975	2.7752		3.8444	1.7873	3.9681	3.0449	3.5102	2.3807
H9	2.1356	2.5536	1.0972	3.3392	2.2258	3.3932	1.7873	3.8444		4.1746	2.4016	3.9380	2.8150	4.2348
H10	2.1356	2.5536	3.3392	1.0972	3.3932	2.2258	3.8444	1.7873	4.1746		3.9380	2.4016	4.2348	2.8150
H11	2.9100	3.8639	2.1917	3.2191	1.0976	2.2070	3.0449	3.9681	2.4016	3.9380		2.3331	1.7743	2.9567
H12	2.9100	3.8639	3.2191	2.1917	2.2070	1.0976	3.9681	3.0449	3.9380	2.4016	2.3331		2.9567	1.7743
H13	3.2870	4.1466	2.2078	3.2538	1.0985	2.2303	2.3807	3.5102	2.8150	4.2348	1.7743	2.9567		2.3977
H14	3.2870	4.1466	3.2538	2.2078	2.2303	1.0985	3.5102	2.3807	4.2348	2.8150	2.9567	1.7743	2.3977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.390	N1	C3	H7	112.876
N1	C3	H9	110.561	N1	C4	C6	102.390
N1	C4	H8	112.876	N1	C4	H10	110.561
H2	N1	C3	115.023	H2	N1	C4	115.023
C3	N1	C4	106.484	C3	C5	C6	105.112
C3	C5	H11	110.166	C3	C5	H13	111.379
C4	C6	C5	105.112	C4	C6	H12	110.166
C4	C6	H14	111.379	C5	C3	H7	109.931
C5	C3	H9	112.909	C5	C6	H12	110.307
C5	C6	H14	112.096	C6	C4	H8	109.931
C6	C4	H10	112.909	C6	C5	H11	110.307
C6	C5	H13	112.096	H7	C3	H9	108.184
H8	C4	H10	108.184	H11	C5	H13	107.796
H12	C6	H14	107.796

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)