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	hartrees
Energy at 0K	-212.199169
Energy at 298.15K	-212.210712
HF Energy	-211.220763
Nuclear repulsion energy	191.860252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3388	0.86
2	A'	3177	3016	40.97
3	A'	3145	2986	3.95
4	A'	3128	2969	34.76
5	A'	2996	2845	121.38
6	A'	1548	1470	0.84
7	A'	1525	1447	6.14
8	A'	1403	1332	0.99
9	A'	1332	1264	1.52
10	A'	1263	1199	2.55
11	A'	1239	1177	6.24
12	A'	1091	1035	0.26
13	A'	1021	969	1.97
14	A'	967	918	4.96
15	A'	930	883	2.42
16	A'	897	852	61.73
17	A'	775	735	26.18
18	A'	582	552	40.18
19	A'	320	303	3.49
20	A"	3157	2997	2.10
21	A"	3140	2981	58.61
22	A"	3117	2960	12.55
23	A"	2996	2845	32.37
24	A"	1529	1452	0.12
25	A"	1504	1428	0.92
26	A"	1440	1368	6.49
27	A"	1336	1268	7.84
28	A"	1315	1249	11.07
29	A"	1258	1195	6.71
30	A"	1215	1153	1.27
31	A"	1153	1094	12.01
32	A"	1115	1058	0.09
33	A"	958	910	0.30
34	A"	880	836	2.48
35	A"	625	593	0.56
36	A"	51	49	0.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.561	-1.072	0.000
H2	0.469	-2.079	0.000
C3	-0.109	-0.468	1.142
C4	-0.109	-0.468	-1.142
C5	-0.109	1.012	0.771
C6	-0.109	1.012	-0.771
H7	-1.142	-0.818	1.250
H8	-1.142	-0.818	-1.250
H9	0.421	-0.676	2.065
H10	0.421	-0.676	-2.065
H11	0.789	1.488	1.148
H12	0.789	1.488	-1.148
H13	-0.963	1.531	1.189
H14	-0.963	1.531	-1.189

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0108	1.4555	1.4555	2.3212	2.3212	2.1280	2.1280	2.1075	2.1075	2.8150	2.8150	3.2427	3.2427
H2	1.0108		2.0572	2.0572	3.2377	3.2377	2.3977	2.3977	2.4969	2.4969	3.7607	3.7607	4.0617	4.0617
C3	1.4555	2.0572		2.2847	1.5265	2.4195	1.0959	2.6294	1.0842	3.2576	2.1527	3.1431	2.1750	3.1882
C4	1.4555	2.0572	2.2847		2.4195	1.5265	2.6294	1.0959	3.2576	1.0842	3.1431	2.1527	3.1882	2.1750
C5	2.3212	3.2377	1.5265	2.4195		1.5423	2.1554	2.9158	2.1922	3.3430	1.0835	2.1712	1.0837	2.2006
C6	2.3212	3.2377	2.4195	1.5265	1.5423		2.9158	2.1554	3.3430	2.1922	2.1712	1.0835	2.2006	1.0837
H7	2.1280	2.3977	1.0959	2.6294	2.1554	2.9158		2.5004	1.7684	3.6681	3.0092	3.8465	2.3565	3.3912
H8	2.1280	2.3977	2.6294	1.0959	2.9158	2.1554	2.5004		3.6681	1.7684	3.8465	3.0092	3.3912	2.3565
H9	2.1075	2.4969	1.0842	3.2576	2.1922	3.3430	1.7684	3.6681		4.1304	2.3793	3.8913	2.7488	4.1689
H10	2.1075	2.4969	3.2576	1.0842	3.3430	2.1922	3.6681	1.7684	4.1304		3.8913	2.3793	4.1689	2.7488
H11	2.8150	3.7607	2.1527	3.1431	1.0835	2.1712	3.0092	3.8465	2.3793	3.8913		2.2956	1.7530	2.9211
H12	2.8150	3.7607	3.1431	2.1527	2.1712	1.0835	3.8465	3.0092	3.8913	2.3793	2.2956		2.9211	1.7530
H13	3.2427	4.0617	2.1750	3.1882	1.0837	2.2006	2.3565	3.3912	2.7488	4.1689	1.7530	2.9211		2.3784
H14	3.2427	4.0617	3.1882	2.1750	2.2006	1.0837	3.3912	2.3565	4.1689	2.7488	2.9211	1.7530	2.3784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.205	N1	C3	H7	112.275
N1	C3	H9	111.321	N1	C4	C6	102.205
N1	C4	H8	112.275	N1	C4	H10	111.321
H2	N1	C3	111.785	H2	N1	C4	111.785
C3	N1	C4	103.418	C3	C5	C6	104.075
C3	C5	H11	109.979	C3	C5	H13	111.756
C4	C6	C5	104.075	C4	C6	H12	109.979
C4	C6	H14	111.756	C5	C3	H7	109.462
C5	C3	H9	113.125	C5	C6	H12	110.342
C5	C6	H14	112.691	C6	C4	H8	109.462
C6	C4	H10	113.125	C6	C5	H11	110.342
C6	C5	H13	112.691	H7	C3	H9	108.416
H8	C4	H10	108.416	H11	C5	H13	107.981
H12	C6	H14	107.981

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)