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	hartrees
Energy at 0K	-211.302081
Energy at 298.15K	-211.313452
Nuclear repulsion energy	189.332379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3317	0.96
2	A'	3178	3034	40.61
3	A'	3130	2989	8.64
4	A'	3115	2975	33.57
5	A'	2961	2827	128.56
6	A'	1574	1503	2.43
7	A'	1547	1477	7.53
8	A'	1412	1348	0.03
9	A'	1347	1286	4.65
10	A'	1249	1193	1.56
11	A'	1248	1192	3.64
12	A'	1081	1032	1.09
13	A'	1023	977	5.76
14	A'	946	903	1.41
15	A'	899	859	1.37
16	A'	842	804	32.41
17	A'	734	701	52.49
18	A'	549	525	91.44
19	A'	285	273	4.36
20	A"	3155	3013	0.43
21	A"	3123	2982	58.43
22	A"	3107	2967	8.13
23	A"	2957	2823	41.31
24	A"	1554	1484	0.37
25	A"	1527	1458	1.93
26	A"	1457	1391	5.05
27	A"	1362	1301	0.01
28	A"	1335	1275	20.28
29	A"	1278	1220	10.16
30	A"	1211	1156	0.02
31	A"	1127	1076	10.78
32	A"	1110	1060	4.63
33	A"	932	890	0.68
34	A"	887	847	3.12
35	A"	639	610	1.01
36	A"	29	28	0.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.555	-1.087	0.000
H2	0.531	-2.109	0.000
C3	-0.110	-0.474	1.168
C4	-0.110	-0.474	-1.168
C5	-0.110	1.025	0.781
C6	-0.110	1.025	-0.781
H7	-1.153	-0.815	1.302
H8	-1.153	-0.815	-1.302
H9	0.451	-0.671	2.084
H10	0.451	-0.671	-2.084
H11	0.798	1.502	1.153
H12	0.798	1.502	-1.153
H13	-0.979	1.542	1.193
H14	-0.979	1.542	-1.193

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0221	1.4776	1.4776	2.3480	2.3480	2.1643	2.1643	2.1280	2.1280	2.8446	2.8446	3.2695	3.2695
H2	1.0221		2.1094	2.1094	3.2928	3.2928	2.4910	2.4910	2.5335	2.5335	3.8000	3.8000	4.1276	4.1276
C3	1.4776	2.1094		2.3368	1.5480	2.4592	1.1047	2.7029	1.0919	3.3065	2.1748	3.1808	2.1957	3.2244
C4	1.4776	2.1094	2.3368		2.4592	1.5480	2.7029	1.1047	3.3065	1.0919	3.1808	2.1748	3.2244	2.1957
C5	2.3480	3.2928	1.5480	2.4592		1.5625	2.1776	2.9684	2.2109	3.3766	1.0911	2.1893	1.0915	2.2180
C6	2.3480	3.2928	2.4592	1.5480	1.5625		2.9684	2.1776	3.3766	2.2109	2.1893	1.0911	2.2180	1.0915
H7	2.1643	2.4910	1.1047	2.7029	2.1776	2.9684		2.6043	1.7896	3.7495	3.0322	3.8985	2.3664	3.4372
H8	2.1643	2.4910	2.7029	1.1047	2.9684	2.1776	2.6043		3.7495	1.7896	3.8985	3.0322	3.4372	2.3664
H9	2.1280	2.5335	1.0919	3.3065	2.2109	3.3766	1.7896	3.7495		4.1686	2.3896	3.9142	2.7815	4.2051
H10	2.1280	2.5335	3.3065	1.0919	3.3766	2.2109	3.7495	1.7896	4.1686		3.9142	2.3896	4.2051	2.7815
H11	2.8446	3.8000	2.1748	3.1808	1.0911	2.1893	3.0322	3.8985	2.3896	3.9142		2.3055	1.7772	2.9427
H12	2.8446	3.8000	3.1808	2.1748	2.1893	1.0911	3.8985	3.0322	3.9142	2.3896	2.3055		2.9427	1.7772
H13	3.2695	4.1276	2.1957	3.2244	1.0915	2.2180	2.3664	3.4372	2.7815	4.2051	1.7772	2.9427		2.3861
H14	3.2695	4.1276	3.2244	2.1957	2.2180	1.0915	3.4372	2.3664	4.2051	2.7815	2.9427	1.7772	2.3861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	101.772	N1	C3	H7	113.100
N1	C3	H9	110.931	N1	C4	C6	101.772
N1	C4	H8	113.100	N1	C4	H10	110.931
H2	N1	C3	113.859	H2	N1	C4	113.859
C3	N1	C4	104.509	C3	C5	C6	104.482
C3	C5	H11	109.776	C3	C5	H13	111.407
C4	C6	C5	104.482	C4	C6	H12	109.776
C4	C6	H14	111.407	C5	C3	H7	109.208
C5	C3	H9	112.606	C5	C6	H12	109.908
C5	C6	H14	112.165	C6	C4	H8	109.208
C6	C4	H10	112.606	C6	C5	H11	109.908
C6	C5	H13	112.165	H7	C3	H9	109.114
H8	C4	H10	109.114	H11	C5	H13	109.027
H12	C6	H14	109.027

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B1B95/3-21G*

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	-0.576
2	H	0.281
3	C	-0.263
4	C	-0.263
5	C	-0.415
6	C	-0.415
7	H	0.180
8	H	0.180
9	H	0.214
10	H	0.214
11	H	0.225
12	H	0.225
13	H	0.206
14	H	0.206

	x	y	z	Total
	-0.923	-0.353	0.000	0.988
CHELPG
AIM
ESP

	x	y	z
x	5.946	-0.157	0.000
y	-0.157	6.664	0.000
z	0.000	0.000	7.136

<r²>	109.498
(<r²>)^1/2	10.464

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)