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	hartrees
Energy at 0K	-212.554705
Energy at 298.15K	-212.566234
Nuclear repulsion energy	190.816111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3423	0.64
2	A'	3154	3011	48.63
3	A'	3107	2966	18.09
4	A'	3093	2953	32.50
5	A'	2956	2822	126.59
6	A'	1537	1467	1.16
7	A'	1507	1439	3.57
8	A'	1407	1344	2.34
9	A'	1324	1264	1.05
10	A'	1257	1200	1.50
11	A'	1233	1177	6.85
12	A'	1085	1036	0.37
13	A'	1019	973	1.21
14	A'	963	919	6.74
15	A'	924	883	1.89
16	A'	887	847	57.03
17	A'	769	734	22.45
18	A'	579	552	45.97
19	A'	294	281	3.22
20	A"	3133	2991	0.02
21	A"	3098	2958	86.83
22	A"	3088	2948	1.35
23	A"	2952	2819	46.34
24	A"	1516	1447	1.25
25	A"	1487	1419	0.36
26	A"	1449	1383	6.92
27	A"	1332	1272	8.69
28	A"	1313	1254	14.59
29	A"	1252	1196	6.58
30	A"	1211	1156	0.48
31	A"	1158	1105	12.71
32	A"	1118	1067	0.03
33	A"	952	909	0.19
34	A"	877	837	2.49
35	A"	639	610	0.56
36	A"	75	71	0.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.528	-1.094	0.000
H2	0.406	-2.098	0.000
C3	-0.101	-0.467	1.153
C4	-0.101	-0.467	-1.153
C5	-0.101	1.020	0.774
C6	-0.101	1.020	-0.774
H7	-1.139	-0.809	1.314
H8	-1.139	-0.809	-1.314
H9	0.461	-0.677	2.067
H10	0.461	-0.677	-2.067
H11	0.797	1.510	1.156
H12	0.797	1.510	-1.156
H13	-0.962	1.542	1.195
H14	-0.962	1.542	-1.195

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0115	1.4549	1.4549	2.3371	2.3371	2.1414	2.1414	2.1102	2.1102	2.8619	2.8619	3.2550	3.2550
H2	1.0115		2.0605	2.0605	3.2523	3.2523	2.4033	2.4033	2.5097	2.5097	3.8090	3.8090	4.0681	4.0681
C3	1.4549	2.0605		2.3057	1.5347	2.4337	1.1048	2.6981	1.0935	3.2756	2.1714	3.1695	2.1864	3.2079
C4	1.4549	2.0605	2.3057		2.4337	1.5347	2.6981	1.1048	3.2756	1.0935	3.1695	2.1714	3.2079	2.1864
C5	2.3371	3.2523	1.5347	2.4337		1.5474	2.1711	2.9631	2.2061	3.3563	1.0916	2.1839	1.0915	2.2112
C6	2.3371	3.2523	2.4337	1.5347	1.5474		2.9631	2.1711	3.3563	2.2061	2.1839	1.0916	2.2112	1.0915
H7	2.1414	2.4033	1.1048	2.6981	2.1711	2.9631		2.6279	1.7735	3.7432	3.0245	3.9018	2.3605	3.4427
H8	2.1414	2.4033	2.6981	1.1048	2.9631	2.1711	2.6279		3.7432	1.7735	3.9018	3.0245	3.4427	2.3605
H9	2.1102	2.5097	1.0935	3.2756	2.2061	3.3563	1.7735	3.7432		4.1349	2.3924	3.9095	2.7762	4.1939
H10	2.1102	2.5097	3.2756	1.0935	3.3563	2.2061	3.7432	1.7735	4.1349		3.9095	2.3924	4.1939	2.7762
H11	2.8619	3.8090	2.1714	3.1695	1.0916	2.1839	3.0245	3.9018	2.3924	3.9095		2.3122	1.7589	2.9359
H12	2.8619	3.8090	3.1695	2.1714	2.1839	1.0916	3.9018	3.0245	3.9095	2.3924	2.3122		2.9359	1.7589
H13	3.2550	4.0681	2.1864	3.2079	1.0915	2.2112	2.3605	3.4427	2.7762	4.1939	1.7589	2.9359		2.3898
H14	3.2550	4.0681	3.2079	2.1864	2.2112	1.0915	3.4427	2.3605	4.1939	2.7762	2.9359	1.7589	2.3898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.810	N1	C3	H7	112.848
N1	C3	H9	111.006	N1	C4	C6	102.810
N1	C4	H8	112.848	N1	C4	H10	111.006
H2	N1	C3	112.070	H2	N1	C4	112.070
C3	N1	C4	104.817	C3	C5	C6	104.303
C3	C5	H11	110.400	C3	C5	H13	111.608
C4	C6	C5	104.303	C4	C6	H12	110.400
C4	C6	H14	111.608	C5	C3	H7	109.604
C5	C3	H9	113.076	C5	C6	H12	110.508
C5	C6	H14	112.700	C6	C4	H8	109.604
C6	C4	H10	113.076	C6	C5	H11	110.508
C6	C5	H13	112.700	H7	C3	H9	107.559
H8	C4	H10	107.559	H11	C5	H13	107.357
H12	C6	H14	107.357

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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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Number	Element	Mulliken
1	N	-0.344
2	H	0.240
3	C	-0.192
4	C	-0.192
5	C	-0.245
6	C	-0.245
7	H	0.101
8	H	0.101
9	H	0.126
10	H	0.126
11	H	0.136
12	H	0.136
13	H	0.126
14	H	0.126

	x	y	z	Total
	-0.829	-0.238	0.000	0.863
CHELPG
AIM
ESP

	x	y	z
x	6.455	-0.084	0.000
y	-0.084	7.304	0.000
z	0.000	0.000	7.746

<r²>	108.214
(<r²>)^1/2	10.403

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)