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	hartrees
Energy at 0K	-212.463756
Energy at 298.15K	-212.475289
Nuclear repulsion energy	191.144577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3377	0.93
2	A'	3168	3008	54.41
3	A'	3127	2968	11.10
4	A'	3113	2955	40.93
5	A'	2967	2817	143.79
6	A'	1560	1481	0.84
7	A'	1533	1455	4.23
8	A'	1420	1348	2.66
9	A'	1341	1273	1.44
10	A'	1268	1204	1.21
11	A'	1245	1182	7.90
12	A'	1092	1037	0.48
13	A'	1026	974	2.18
14	A'	971	922	9.12
15	A'	930	883	3.98
16	A'	900	854	68.51
17	A'	778	739	24.40
18	A'	578	548	45.98
19	A'	300	285	4.03
20	A"	3149	2989	0.33
21	A"	3121	2963	82.89
22	A"	3105	2948	9.28
23	A"	2964	2813	43.64
24	A"	1540	1462	1.82
25	A"	1511	1435	0.67
26	A"	1461	1387	6.69
27	A"	1347	1279	12.50
28	A"	1324	1257	14.40
29	A"	1264	1200	7.16
30	A"	1218	1157	0.56
31	A"	1162	1103	11.46
32	A"	1124	1067	0.05
33	A"	958	909	0.26
34	A"	884	840	2.74
35	A"	632	600	0.59
36	A"	78	74	0.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.543	-1.083	0.000
H2	0.440	-2.092	0.000
C3	-0.104	-0.469	1.147
C4	-0.104	-0.469	-1.147
C5	-0.104	1.017	0.772
C6	-0.104	1.017	-0.772
H7	-1.143	-0.816	1.290
H8	-1.143	-0.816	-1.290
H9	0.446	-0.679	2.068
H10	0.446	-0.679	-2.068
H11	0.794	1.504	1.155
H12	0.794	1.504	-1.155
H13	-0.965	1.539	1.194
H14	-0.965	1.539	-1.194

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0144	1.4537	1.4537	2.3291	2.3291	2.1400	2.1400	2.1090	2.1090	2.8437	2.8437	3.2519	3.2519
H2	1.0144		2.0613	2.0613	3.2494	3.2494	2.4086	2.4086	2.5044	2.5044	3.7931	3.7931	4.0725	4.0725
C3	1.4537	2.0613		2.2948	1.5322	2.4273	1.1047	2.6721	1.0929	3.2688	2.1674	3.1618	2.1847	3.2023
C4	1.4537	2.0613	2.2948		2.4273	1.5322	2.6721	1.1047	3.2688	1.0929	3.1618	2.1674	3.2023	2.1847
C5	2.3291	3.2494	1.5322	2.4273		1.5445	2.1693	2.9479	2.2041	3.3534	1.0913	2.1812	1.0915	2.2093
C6	2.3291	3.2494	2.4273	1.5322	1.5445		2.9479	2.1693	3.3534	2.2041	2.1812	1.0913	2.2093	1.0915
H7	2.1400	2.4086	1.1047	2.6721	2.1693	2.9479		2.5797	1.7750	3.7174	3.0253	3.8871	2.3632	3.4274
H8	2.1400	2.4086	2.6721	1.1047	2.9479	2.1693	2.5797		3.7174	1.7750	3.8871	3.0253	3.4274	2.3632
H9	2.1090	2.5044	1.0929	3.2688	2.2041	3.3534	1.7750	3.7174		4.1355	2.3916	3.9076	2.7702	4.1896
H10	2.1090	2.5044	3.2688	1.0929	3.3534	2.2041	3.7174	1.7750	4.1355		3.9076	2.3916	4.1896	2.7702
H11	2.8437	3.7931	2.1674	3.1618	1.0913	2.1812	3.0253	3.8871	2.3916	3.9076		2.3092	1.7602	2.9351
H12	2.8437	3.7931	3.1618	2.1674	2.1812	1.0913	3.8871	3.0253	3.9076	2.3916	2.3092		2.9351	1.7602
H13	3.2519	4.0725	2.1847	3.2023	1.0915	2.2093	2.3632	3.4274	2.7702	4.1896	1.7602	2.9351		2.3889
H14	3.2519	4.0725	3.2023	2.1847	2.2093	1.0915	3.4274	2.3632	4.1896	2.7702	2.9351	1.7602	2.3889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.499	N1	C3	H7	112.831
N1	C3	H9	111.031	N1	C4	C6	102.499
N1	C4	H8	112.831	N1	C4	H10	111.031
H2	N1	C3	112.040	H2	N1	C4	112.040
C3	N1	C4	104.241	C3	C5	C6	104.173
C3	C5	H11	110.284	C3	C5	H13	111.648
C4	C6	C5	104.173	C4	C6	H12	110.284
C4	C6	H14	111.648	C5	C3	H7	109.643
C5	C3	H9	113.140	C5	C6	H12	110.509
C5	C6	H14	112.755	C6	C4	H8	109.643
C6	C4	H10	113.140	C6	C5	H11	110.509
C6	C5	H13	112.755	H7	C3	H9	107.741
H8	C4	H10	107.741	H11	C5	H13	107.495
H12	C6	H14	107.495

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B1B95/6-31G*

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	-0.575
2	H	0.311
3	C	-0.169
4	C	-0.169
5	C	-0.318
6	C	-0.318
7	H	0.130
8	H	0.130
9	H	0.161
10	H	0.161
11	H	0.170
12	H	0.170
13	H	0.158
14	H	0.158

	x	y	z	Total
	-0.920	-0.281	0.000	0.962
CHELPG
AIM
ESP

	x	y	z
x	6.295	-0.087	0.000
y	-0.087	7.003	0.000
z	0.000	0.000	7.468

<r²>	107.858
(<r²>)^1/2	10.385

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)