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	hartrees
Energy at 0K	-212.563983
Energy at 298.15K	-212.575557
Nuclear repulsion energy	190.490496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3424	0.29
2	A'	3152	3020	56.42
3	A'	3112	2982	7.89
4	A'	3096	2967	45.07
5	A'	2961	2838	146.72
6	A'	1523	1459	0.68
7	A'	1495	1433	6.40
8	A'	1387	1329	1.02
9	A'	1316	1261	1.62
10	A'	1249	1196	1.34
11	A'	1225	1174	5.94
12	A'	1084	1039	0.31
13	A'	1011	968	1.45
14	A'	961	921	7.84
15	A'	925	887	1.20
16	A'	883	846	53.81
17	A'	771	739	23.64
18	A'	580	556	47.94
19	A'	297	285	3.64
20	A"	3131	3001	0.76
21	A"	3107	2977	76.49
22	A"	3086	2958	15.41
23	A"	2958	2835	52.51
24	A"	1503	1440	0.12
25	A"	1477	1415	0.73
26	A"	1438	1378	10.54
27	A"	1322	1267	11.92
28	A"	1298	1244	9.85
29	A"	1245	1194	5.04
30	A"	1203	1153	0.76
31	A"	1152	1104	11.71
32	A"	1109	1063	0.01
33	A"	952	912	0.31
34	A"	875	839	2.33
35	A"	642	615	0.73
36	A"	90	86	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.525	-1.098	0.000
H2	0.408	-2.105	0.000
C3	-0.100	-0.466	1.156
C4	-0.100	-0.466	-1.156
C5	-0.100	1.020	0.774
C6	-0.100	1.020	-0.774
H7	-1.141	-0.812	1.316
H8	-1.141	-0.812	-1.316
H9	0.468	-0.676	2.071
H10	0.468	-0.676	-2.071
H11	0.800	1.512	1.159
H12	0.800	1.512	-1.159
H13	-0.967	1.544	1.194
H14	-0.967	1.544	-1.194

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0141	1.4585	1.4585	2.3397	2.3397	2.1420	2.1420	2.1147	2.1147	2.8686	2.8686	3.2599	3.2599
H2	1.0141		2.0693	2.0693	3.2592	3.2592	2.4089	2.4089	2.5173	2.5173	3.8182	3.8182	4.0777	4.0777
C3	1.4585	2.0693		2.3129	1.5345	2.4361	1.1080	2.7045	1.0970	3.2840	2.1733	3.1754	2.1888	3.2115
C4	1.4585	2.0693	2.3129		2.4361	1.5345	2.7045	1.1080	3.2840	1.0970	3.1754	2.1733	3.2115	2.1888
C5	2.3397	3.2592	1.5345	2.4361		1.5479	2.1753	2.9674	2.2093	3.3606	1.0957	2.1881	1.0960	2.2130
C6	2.3397	3.2592	2.4361	1.5345	1.5479		2.9674	2.1753	3.3606	2.2093	2.1881	1.0957	2.2130	1.0960
H7	2.1420	2.4089	1.1080	2.7045	2.1753	2.9674		2.6316	1.7821	3.7521	3.0318	3.9103	2.3651	3.4464
H8	2.1420	2.4089	2.7045	1.1080	2.9674	2.1753	2.6316		3.7521	1.7821	3.9103	3.0318	3.4464	2.3651
H9	2.1147	2.5173	1.0970	3.2840	2.2093	3.3606	1.7821	3.7521		4.1427	2.3936	3.9154	2.7842	4.2005
H10	2.1147	2.5173	3.2840	1.0970	3.3606	2.2093	3.7521	1.7821	4.1427		3.9154	2.3936	4.2005	2.7842
H11	2.8686	3.8182	2.1733	3.1754	1.0957	2.1881	3.0318	3.9103	2.3936	3.9154		2.3176	1.7671	2.9423
H12	2.8686	3.8182	3.1754	2.1733	2.1881	1.0957	3.9103	3.0318	3.9154	2.3936	2.3176		2.9423	1.7671
H13	3.2599	4.0777	2.1888	3.2115	1.0960	2.2130	2.3651	3.4464	2.7842	4.2005	1.7671	2.9423		2.3879
H14	3.2599	4.0777	3.2115	2.1888	2.2130	1.0960	3.4464	2.3651	4.2005	2.7842	2.9423	1.7671	2.3879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.810	N1	C3	H7	112.426
N1	C3	H9	110.891	N1	C4	C6	102.810
N1	C4	H8	112.426	N1	C4	H10	110.891
H2	N1	C3	112.378	H2	N1	C4	112.378
C3	N1	C4	104.911	C3	C5	C6	104.435
C3	C5	H11	110.325	C3	C5	H13	111.542
C4	C6	C5	104.435	C4	C6	H12	110.325
C4	C6	H14	111.542	C5	C3	H7	109.764
C5	C3	H9	113.143	C5	C6	H12	110.563
C5	C6	H14	112.533	C6	C4	H8	109.764
C6	C4	H10	113.143	C6	C5	H11	110.563
C6	C5	H13	112.533	H7	C3	H9	107.843
H8	C4	H10	107.843	H11	C5	H13	107.473
H12	C6	H14	107.473

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.399
2	H	-0.074
3	C	0.840
4	C	0.840
5	C	0.502
6	C	0.502
7	H	-0.299
8	H	-0.299
9	H	-0.314
10	H	-0.314
11	H	-0.264
12	H	-0.264
13	H	-0.228
14	H	-0.228

	x	y	z	Total
	-0.932	-0.222	0.000	0.958
CHELPG
AIM
ESP

	x	y	z
x	7.777	-0.143	0.000
y	-0.143	8.577	0.000
z	0.000	0.000	8.999

<r²>	109.036
(<r²>)^1/2	10.442

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)