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	hartrees
Energy at 0K	-212.507963
Energy at 298.15K	-212.519497
Nuclear repulsion energy	191.246651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3404	1.17
2	A'	3137	3007	71.51
3	A'	3099	2970	11.62
4	A'	3084	2956	49.41
5	A'	2936	2814	173.10
6	A'	1539	1476	0.70
7	A'	1514	1451	6.66
8	A'	1405	1347	0.53
9	A'	1330	1275	2.01
10	A'	1259	1207	2.07
11	A'	1238	1187	7.59
12	A'	1083	1038	0.40
13	A'	1019	977	2.18
14	A'	963	923	9.31
15	A'	924	886	3.99
16	A'	894	857	68.83
17	A'	772	740	26.76
18	A'	575	552	46.26
19	A'	303	291	4.48
20	A"	3115	2986	1.25
21	A"	3092	2964	97.01
22	A"	3075	2948	11.60
23	A"	2932	2811	47.41
24	A"	1519	1456	0.29
25	A"	1492	1431	0.93
26	A"	1453	1393	8.33
27	A"	1337	1282	8.66
28	A"	1313	1259	15.40
29	A"	1257	1205	6.98
30	A"	1210	1160	0.57
31	A"	1149	1101	11.38
32	A"	1114	1068	0.23
33	A"	950	911	0.49
34	A"	878	841	2.67
35	A"	629	603	0.70
36	A"	76	73	0.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.546	-1.083	0.000
H2	0.443	-2.090	0.000
C3	-0.105	-0.468	1.147
C4	-0.105	-0.468	-1.147
C5	-0.105	1.016	0.772
C6	-0.105	1.016	-0.772
H7	-1.143	-0.818	1.282
H8	-1.143	-0.818	-1.282
H9	0.441	-0.678	2.068
H10	0.441	-0.678	-2.068
H11	0.793	1.502	1.155
H12	0.793	1.502	-1.155
H13	-0.964	1.539	1.194
H14	-0.964	1.539	-1.194

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0126	1.4548	1.4548	2.3288	2.3288	2.1374	2.1374	2.1102	2.1102	2.8416	2.8416	3.2524	3.2524
H2	1.0126		2.0607	2.0607	3.2470	3.2470	2.4041	2.4041	2.5044	2.5044	3.7892	3.7892	4.0712	4.0712
C3	1.4548	2.0607		2.2931	1.5303	2.4252	1.1041	2.6643	1.0917	3.2676	2.1649	3.1595	2.1833	3.2006
C4	1.4548	2.0607	2.2931		2.4252	1.5303	2.6643	1.1041	3.2676	1.0917	3.1595	2.1649	3.2006	2.1833
C5	2.3288	3.2470	1.5303	2.4252		1.5437	2.1682	2.9426	2.2017	3.3515	1.0904	2.1803	1.0906	2.2082
C6	2.3288	3.2470	2.4252	1.5303	1.5437		2.9426	2.1682	3.3515	2.2017	2.1803	1.0904	2.2082	1.0906
H7	2.1374	2.4041	1.1041	2.6643	2.1682	2.9426		2.5640	1.7743	3.7087	3.0244	3.8818	2.3652	3.4232
H8	2.1374	2.4041	2.6643	1.1041	2.9426	2.1682	2.5640		3.7087	1.7743	3.8818	3.0244	3.4232	2.3652
H9	2.1102	2.5044	1.0917	3.2676	2.2017	3.3515	1.7743	3.7087		4.1366	2.3896	3.9068	2.7660	4.1870
H10	2.1102	2.5044	3.2676	1.0917	3.3515	2.2017	3.7087	1.7743	4.1366		3.9068	2.3896	4.1870	2.7660
H11	2.8416	3.7892	2.1649	3.1595	1.0904	2.1803	3.0244	3.8818	2.3896	3.9068		2.3094	1.7572	2.9332
H12	2.8416	3.7892	3.1595	2.1649	2.1803	1.0904	3.8818	3.0244	3.9068	2.3896	2.3094		2.9332	1.7572
H13	3.2524	4.0712	2.1833	3.2006	1.0906	2.2082	2.3652	3.4232	2.7660	4.1870	1.7572	2.9332		2.3884
H14	3.2524	4.0712	3.2006	2.1833	2.2082	1.0906	3.4232	2.3652	4.1870	2.7660	2.9332	1.7572	2.3884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.516	N1	C3	H7	112.565
N1	C3	H9	111.119	N1	C4	C6	102.516
N1	C4	H8	112.565	N1	C4	H10	111.119
H2	N1	C3	112.021	H2	N1	C4	112.021
C3	N1	C4	104.017	C3	C5	C6	104.173
C3	C5	H11	110.267	C3	C5	H13	111.726
C4	C6	C5	104.173	C4	C6	H12	110.267
C4	C6	H14	111.726	C5	C3	H7	109.716
C5	C3	H9	113.149	C5	C6	H12	110.557
C5	C6	H14	112.785	C6	C4	H8	109.716
C6	C4	H10	113.149	C6	C5	H11	110.557
C6	C5	H13	112.785	H7	C3	H9	107.811
H8	C4	H10	107.811	H11	C5	H13	107.363
H12	C6	H14	107.363

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B1B95/6-311G*

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	-0.525
2	H	0.308
3	C	-0.306
4	C	-0.306
5	C	-0.435
6	C	-0.435
7	H	0.191
8	H	0.191
9	H	0.213
10	H	0.213
11	H	0.228
12	H	0.228
13	H	0.217
14	H	0.217

	x	y	z	Total
	-0.909	-0.323	0.000	0.965
CHELPG
AIM
ESP

	x	y	z
x	6.751	-0.072	0.000
y	-0.072	7.574	0.000
z	0.000	0.000	8.006

<r²>	108.061
(<r²>)^1/2	10.395

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)