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	hartrees
Energy at 0K	-212.508239
Energy at 298.15K	-212.519761
Nuclear repulsion energy	190.347358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3380	1.22
2	A'	3145	3008	57.94
3	A'	3102	2968	13.79
4	A'	3089	2956	41.25
5	A'	2945	2817	149.28
6	A'	1558	1490	0.87
7	A'	1530	1464	4.02
8	A'	1415	1354	2.34
9	A'	1335	1277	1.46
10	A'	1261	1207	0.87
11	A'	1241	1187	7.29
12	A'	1086	1039	0.74
13	A'	1022	977	3.13
14	A'	963	921	6.85
15	A'	920	880	4.37
16	A'	892	853	65.68
17	A'	776	742	24.97
18	A'	582	557	49.94
19	A'	299	286	4.26
20	A"	3125	2989	0.31
21	A"	3096	2962	89.78
22	A"	3082	2949	6.71
23	A"	2939	2812	48.59
24	A"	1538	1471	1.99
25	A"	1509	1443	0.75
26	A"	1456	1393	6.19
27	A"	1342	1284	9.06
28	A"	1320	1263	16.93
29	A"	1260	1206	7.04
30	A"	1214	1161	0.25
31	A"	1154	1104	12.93
32	A"	1122	1073	0.52
33	A"	949	908	0.25
34	A"	883	844	3.01
35	A"	638	611	0.64
36	A"	78	75	0.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.532	-1.095	0.000
H2	0.413	-2.105	0.000
C3	-0.102	-0.469	1.155
C4	-0.102	-0.469	-1.155
C5	-0.102	1.022	0.776
C6	-0.102	1.022	-0.776
H7	-1.143	-0.812	1.316
H8	-1.143	-0.812	-1.316
H9	0.462	-0.679	2.072
H10	0.462	-0.679	-2.072
H11	0.798	1.512	1.159
H12	0.798	1.512	-1.159
H13	-0.966	1.545	1.198
H14	-0.966	1.545	-1.198

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0168	1.4590	1.4590	2.3417	2.3417	2.1485	2.1485	2.1141	2.1141	2.8655	2.8655	3.2626	3.2626
H2	1.0168		2.0677	2.0677	3.2620	3.2620	2.4127	2.4127	2.5152	2.5152	3.8176	3.8176	4.0807	4.0807
C3	1.4590	2.0677		2.3108	1.5382	2.4393	1.1078	2.7032	1.0960	3.2826	2.1760	3.1765	2.1914	3.2152
C4	1.4590	2.0677	2.3108		2.4393	1.5382	2.7032	1.1078	3.2826	1.0960	3.1765	2.1760	3.2152	2.1914
C5	2.3417	3.2620	1.5382	2.4393		1.5510	2.1767	2.9697	2.2115	3.3641	1.0943	2.1890	1.0945	2.2166
C6	2.3417	3.2620	2.4393	1.5382	1.5510		2.9697	2.1767	3.3641	2.2115	2.1890	1.0943	2.2166	1.0945
H7	2.1485	2.4127	1.1078	2.7032	2.1767	2.9697		2.6311	1.7787	3.7503	3.0323	3.9105	2.3663	3.4499
H8	2.1485	2.4127	2.7032	1.1078	2.9697	2.1767	2.6311		3.7503	1.7787	3.9105	3.0323	3.4499	2.3663
H9	2.1141	2.5152	1.0960	3.2826	2.2115	3.3641	1.7787	3.7503		4.1433	2.3979	3.9181	2.7833	4.2037
H10	2.1141	2.5152	3.2826	1.0960	3.3641	2.2115	3.7503	1.7787	4.1433		3.9181	2.3979	4.2037	2.7833
H11	2.8655	3.8176	2.1760	3.1765	1.0943	2.1890	3.0323	3.9105	2.3979	3.9181		2.3173	1.7645	2.9436
H12	2.8655	3.8176	3.1765	2.1760	2.1890	1.0943	3.9105	3.0323	3.9181	2.3979	2.3173		2.9436	1.7645
H13	3.2626	4.0807	2.1914	3.2152	1.0945	2.2166	2.3663	3.4499	2.7833	4.2037	1.7645	2.9436		2.3954
H14	3.2626	4.0807	3.2152	2.1914	2.2166	1.0945	3.4499	2.3663	4.2037	2.7833	2.9436	1.7645	2.3954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.723	N1	C3	H7	112.944
N1	C3	H9	110.876	N1	C4	C6	102.723
N1	C4	H8	112.944	N1	C4	H10	110.876
H2	N1	C3	112.030	H2	N1	C4	112.030
C3	N1	C4	104.731	C3	C5	C6	104.298
C3	C5	H11	110.366	C3	C5	H13	111.574
C4	C6	C5	104.298	C4	C6	H12	110.366
C4	C6	H14	111.574	C5	C3	H7	109.626
C5	C3	H9	113.107	C5	C6	H12	110.497
C5	C6	H14	112.689	C6	C4	H8	109.626
C6	C4	H10	113.107	C6	C5	H11	110.497
C6	C5	H13	112.689	H7	C3	H9	107.625
H8	C4	H10	107.625	H11	C5	H13	107.448
H12	C6	H14	107.448

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	N	-0.573	0.015
2	H	0.313	0.026
3	C	-0.178	0.115
4	C	-0.178	0.015
5	C	-0.326	0.026
6	C	-0.326	0.115
7	H	0.133	0.057
8	H	0.133	0.033
9	H	0.165	-0.090
10	H	0.165	0.057
11	H	0.174	0.033
12	H	0.174	-0.090
13	H	0.162	-0.635
14	H	0.162	0.319

	x	y	z	Total
	-0.933	-0.254	0.000	0.967
CHELPG
AIM
ESP	0.935	-0.253	0.000	0.968

<r²>	108.697
(<r²>)^1/2	10.426

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)