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	hartrees
Energy at 0K	-212.300161
Energy at 298.15K	-212.311576
Nuclear repulsion energy	189.254492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3394	1.19
2	A'	3058	3040	48.12
3	A'	3012	2995	17.26
4	A'	2998	2981	34.54
5	A'	2832	2815	163.63
6	A'	1453	1444	0.87
7	A'	1424	1416	4.97
8	A'	1340	1333	3.00
9	A'	1262	1255	0.64
10	A'	1197	1190	1.63
11	A'	1176	1169	5.98
12	A'	1046	1040	0.43
13	A'	985	979	0.72
14	A'	928	922	4.48
15	A'	895	890	2.87
16	A'	861	856	62.37
17	A'	738	734	24.01
18	A'	563	560	41.92
19	A'	305	303	3.68
20	A"	3039	3021	0.02
21	A"	3004	2987	87.27
22	A"	2992	2975	2.68
23	A"	2826	2810	51.18
24	A"	1431	1423	1.05
25	A"	1403	1395	0.47
26	A"	1381	1373	3.58
27	A"	1271	1263	11.62
28	A"	1248	1241	11.43
29	A"	1192	1185	6.92
30	A"	1153	1146	0.30
31	A"	1107	1100	13.48
32	A"	1069	1063	0.06
33	A"	920	915	0.21
34	A"	844	839	3.03
35	A"	617	614	0.47
36	A"	80	80	0.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.551	-1.092	0.000
H2	0.428	-2.114	0.000
C3	-0.105	-0.472	1.156
C4	-0.105	-0.472	-1.156
C5	-0.105	1.025	0.779
C6	-0.105	1.025	-0.779
H7	-1.162	-0.821	1.305
H8	-1.162	-0.821	-1.305
H9	0.452	-0.688	2.091
H10	0.452	-0.688	-2.091
H11	0.806	1.521	1.167
H12	0.806	1.521	-1.167
H13	-0.979	1.553	1.208
H14	-0.979	1.553	-1.208

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0287	1.4668	1.4668	2.3492	2.3492	2.1709	2.1709	2.1317	2.1317	2.8732	2.8732	3.2859	3.2859
H2	1.0287		2.0771	2.0771	3.2773	3.2773	2.4296	2.4296	2.5305	2.5305	3.8360	3.8360	4.1089	4.1089
C3	1.4668	2.0771		2.3127	1.5443	2.4467	1.1233	2.7017	1.1093	3.3017	2.1920	3.1939	2.2066	3.2338
C4	1.4668	2.0771	2.3127		2.4467	1.5443	2.7017	1.1233	3.3017	1.1093	3.1939	2.1920	3.2338	2.2066
C5	2.3492	3.2773	1.5443	2.4467		1.5574	2.1919	2.9782	2.2287	3.3882	1.1076	2.2047	1.1075	2.2338
C6	2.3492	3.2773	2.4467	1.5443	1.5574		2.9782	2.1919	3.3882	2.2287	2.2047	1.1076	2.2338	1.1075
H7	2.1709	2.4296	1.1233	2.7017	2.1919	2.9782		2.6105	1.8007	3.7628	3.0630	3.9335	2.3837	3.4626
H8	2.1709	2.4296	2.7017	1.1233	2.9782	2.1919	2.6105		3.7628	1.8007	3.9335	3.0630	3.4626	2.3837
H9	2.1317	2.5305	1.1093	3.3017	2.2287	3.3882	1.8007	3.7628		4.1815	2.4209	3.9518	2.8020	4.2373
H10	2.1317	2.5305	3.3017	1.1093	3.3882	2.2287	3.7628	1.8007	4.1815		3.9518	2.4209	4.2373	2.8020
H11	2.8732	3.8360	2.1920	3.1939	1.1076	2.2047	3.0630	3.9335	2.4209	3.9518		2.3331	1.7855	2.9707
H12	2.8732	3.8360	3.1939	2.1920	2.2047	1.1076	3.9335	3.0630	3.9518	2.4209	2.3331		2.9707	1.7855
H13	3.2859	4.1089	2.2066	3.2338	1.1075	2.2338	2.3837	3.4626	2.8020	4.2373	1.7855	2.9707		2.4162
H14	3.2859	4.1089	3.2338	2.2066	2.2338	1.1075	3.4626	2.3837	4.2373	2.8020	2.9707	1.7855	2.4162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.524	N1	C3	H7	113.219
N1	C3	H9	110.922	N1	C4	C6	102.524
N1	C4	H8	113.219	N1	C4	H10	110.922
H2	N1	C3	111.471	H2	N1	C4	111.471
C3	N1	C4	104.061	C3	C5	C6	104.154
C3	C5	H11	110.415	C3	C5	H13	111.574
C4	C6	C5	104.154	C4	C6	H12	110.415
C4	C6	H14	111.574	C5	C3	H7	109.491
C5	C3	H9	113.242	C5	C6	H12	110.498
C5	C6	H14	112.812	C6	C4	H8	109.491
C6	C4	H10	113.242	C6	C5	H11	110.498
C6	C5	H13	112.812	H7	C3	H9	107.515
H8	C4	H10	107.515	H11	C5	H13	107.417
H12	C6	H14	107.417

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: PBEPBE/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	-0.194
2	H	0.076
3	C	0.031
4	C	0.031
5	C	-0.032
6	C	-0.032
7	H	0.001
8	H	0.001
9	H	0.014
10	H	0.014
11	H	0.029
12	H	0.029
13	H	0.016
14	H	0.016

	x	y	z	Total
	-0.662	-0.335	0.000	0.742
CHELPG
AIM
ESP

	x	y	z
x	6.945	-0.085	0.000
y	-0.085	7.805	0.000
z	0.000	0.000	8.339

<r²>	109.972
(<r²>)^1/2	10.487

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)