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	hartrees
Energy at 0K	-37.841708
Energy at 298.15K	-37.853148
Nuclear repulsion energy	106.446007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3414	0.35
2	A'	3172	3036	86.48
3	A'	3118	2985	17.53
4	A'	3107	2974	48.57
5	A'	2981	2853	165.84
6	A'	1527	1461	1.21
7	A'	1497	1433	6.38
8	A'	1391	1331	0.90
9	A'	1314	1258	2.19
10	A'	1247	1194	0.59
11	A'	1221	1169	7.98
12	A'	1079	1033	0.23
13	A'	1007	964	2.49
14	A'	957	917	11.40
15	A'	925	886	6.05
16	A'	895	857	72.39
17	A'	756	723	11.83
18	A'	567	542	44.03
19	A'	299	286	4.33
20	A"	3148	3013	2.19
21	A"	3106	2973	100.35
22	A"	3099	2966	4.34
23	A"	2979	2852	53.87
24	A"	1507	1442	0.69
25	A"	1472	1409	0.80
26	A"	1432	1371	9.09
27	A"	1323	1267	17.25
28	A"	1295	1240	12.10
29	A"	1235	1182	5.93
30	A"	1192	1141	0.35
31	A"	1145	1096	7.37
32	A"	1077	1031	0.18
33	A"	948	907	1.13
34	A"	857	820	2.58
35	A"	612	585	0.44
36	A"	71	68	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.557	-1.091	0.000
H2	0.442	-2.105	0.000
C3	-0.107	-0.475	1.155
C4	-0.107	-0.475	-1.155
C5	-0.107	1.027	0.780
C6	-0.107	1.027	-0.780
H7	-1.154	-0.827	1.288
H8	-1.154	-0.827	-1.288
H9	0.443	-0.684	2.086
H10	0.443	-0.684	-2.086
H11	0.802	1.512	1.162
H12	0.802	1.512	-1.162
H13	-0.974	1.554	1.206
H14	-0.974	1.554	-1.206

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0205	1.4676	1.4676	2.3528	2.3528	2.1574	2.1574	2.1285	2.1285	2.8616	2.8616	3.2851	3.2851
H2	1.0205		2.0718	2.0718	3.2742	3.2742	2.4160	2.4160	2.5241	2.5241	3.8166	3.8166	4.1042	4.1042
C3	1.4676	2.0718		2.3095	1.5483	2.4491	1.1122	2.6811	1.1016	3.2938	2.1854	3.1852	2.2064	3.2313
C4	1.4676	2.0718	2.3095		2.4491	1.5483	2.6811	1.1122	3.2938	1.1016	3.1852	2.1854	3.2313	2.2064
C5	2.3528	3.2742	1.5483	2.4491		1.5590	2.1895	2.9684	2.2222	3.3827	1.0995	2.1986	1.1001	2.2298
C6	2.3528	3.2742	2.4491	1.5483	1.5590		2.9684	2.1895	3.3827	2.2222	2.1986	1.0995	2.2298	1.1001
H7	2.1574	2.4160	1.1122	2.6811	2.1895	2.9684		2.5768	1.7903	3.7358	3.0521	3.9123	2.3892	3.4534
H8	2.1574	2.4160	2.6811	1.1122	2.9684	2.1895	2.5768		3.7358	1.7903	3.9123	3.0521	3.4534	2.3892
H9	2.1285	2.5241	1.1016	3.2938	2.2222	3.3827	1.7903	3.7358		4.1722	2.4096	3.9378	2.7906	4.2255
H10	2.1285	2.5241	3.2938	1.1016	3.3827	2.2222	3.7358	1.7903	4.1722		3.9378	2.4096	4.2255	2.7906
H11	2.8616	3.8166	2.1854	3.1852	1.0995	2.1986	3.0521	3.9123	2.4096	3.9378		2.3250	1.7771	2.9611
H12	2.8616	3.8166	3.1852	2.1854	2.1986	1.0995	3.9123	3.0521	3.9378	2.4096	2.3250		2.9611	1.7771
H13	3.2851	4.1042	2.2064	3.2313	1.1001	2.2298	2.3892	3.4534	2.7906	4.2255	1.7771	2.9611		2.4130
H14	3.2851	4.1042	3.2313	2.2064	2.2298	1.1001	3.4534	2.3892	4.2255	2.7906	2.9611	1.7771	2.4130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.512	N1	C3	H7	112.772
N1	C3	H9	111.082	N1	C4	C6	102.512
N1	C4	H8	112.772	N1	C4	H10	111.082
H2	N1	C3	111.480	H2	N1	C4	111.480
C3	N1	C4	103.782	C3	C5	C6	104.025
C3	C5	H11	110.091	C3	C5	H13	111.721
C4	C6	C5	104.025	C4	C6	H12	110.091
C4	C6	H14	111.721	C5	C3	H7	109.671
C5	C3	H9	112.897	C5	C6	H12	110.384
C5	C6	H14	112.837	C6	C4	H8	109.671
C6	C4	H10	112.897	C6	C5	H11	110.384
C6	C5	H13	112.837	H7	C3	H9	107.931
H8	C4	H10	107.931	H11	C5	H13	107.779
H12	C6	H14	107.779

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B1B95/CEP-31G*

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	-0.262
2	H	0.263
3	C	-0.333
4	C	-0.333
5	C	-0.254
6	C	-0.254
7	H	0.104
8	H	0.104
9	H	0.195
10	H	0.195
11	H	0.131
12	H	0.131
13	H	0.157
14	H	0.157

	x	y	z	Total
	-1.161	-0.257	0.000	1.189
CHELPG
AIM
ESP

	x	y	z
x	5.903	-0.116	0.000
y	-0.116	7.265	0.000
z	0.000	0.000	7.472

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)