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	hartrees
Energy at 0K	-37.782760
Energy at 298.15K	-37.794091
Nuclear repulsion energy	105.784515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3462	0.17
2	A'	3176	3041	122.36
3	A'	3125	2992	12.95
4	A'	3106	2974	70.85
5	A'	2964	2838	209.72
6	A'	1536	1471	1.78
7	A'	1510	1446	9.30
8	A'	1396	1337	0.46
9	A'	1315	1260	4.37
10	A'	1241	1188	0.45
11	A'	1219	1167	5.45
12	A'	1102	1055	0.84
13	A'	1007	964	4.77
14	A'	962	921	7.77
15	A'	919	880	2.10
16	A'	824	789	35.12
17	A'	715	685	42.68
18	A'	534	512	132.28
19	A'	263	252	4.72
20	A"	3149	3015	5.11
21	A"	3113	2980	96.10
22	A"	3093	2961	27.12
23	A"	2958	2832	78.91
24	A"	1521	1456	0.00
25	A"	1492	1429	1.58
26	A"	1447	1386	11.78
27	A"	1332	1276	0.86
28	A"	1318	1262	32.72
29	A"	1246	1193	5.08
30	A"	1196	1145	0.42
31	A"	1167	1118	9.82
32	A"	1107	1060	0.10
33	A"	959	918	1.96
34	A"	873	836	3.16
35	A"	631	604	0.59
36	A"	43	41	0.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.505	-1.113	0.000
H2	0.531	-2.132	0.000
C3	-0.101	-0.472	1.182
C4	-0.101	-0.472	-1.182
C5	-0.101	1.032	0.783
C6	-0.101	1.032	-0.783
H7	-1.145	-0.812	1.373
H8	-1.145	-0.812	-1.373
H9	0.491	-0.672	2.087
H10	0.491	-0.672	-2.087
H11	0.806	1.523	1.164
H12	0.806	1.523	-1.164
H13	-0.970	1.562	1.204
H14	-0.970	1.562	-1.204

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0192	1.4742	1.4742	2.3626	2.3626	2.1671	2.1671	2.1334	2.1334	2.8971	2.8971	3.2827	3.2827
H2	1.0192		2.1329	2.1329	3.3202	3.3202	2.5370	2.5370	2.5474	2.5474	3.8453	3.8453	4.1644	4.1644
C3	1.4742	2.1329		2.3630	1.5564	2.4748	1.1138	2.7805	1.1005	3.3280	2.1922	3.2102	2.2119	3.2528
C4	1.4742	2.1329	2.3630		2.4748	1.5564	2.7805	1.1138	3.3280	1.1005	3.2102	2.1922	3.2528	2.2119
C5	2.3626	3.3202	1.5564	2.4748		1.5668	2.1993	3.0233	2.2260	3.3905	1.0997	2.2036	1.1008	2.2324
C6	2.3626	3.3202	2.4748	1.5564	1.5668		3.0233	2.1993	3.3905	2.2260	2.2036	1.0997	2.2324	1.1008
H7	2.1671	2.5370	1.1138	2.7805	2.1993	3.0233		2.7467	1.7903	3.8303	3.0498	3.9616	2.3857	3.5077
H8	2.1671	2.5370	2.7805	1.1138	3.0233	2.1993	2.7467		3.8303	1.7903	3.9616	3.0498	3.5077	2.3857
H9	2.1334	2.5474	1.1005	3.3280	2.2260	3.3905	1.7903	3.8303		4.1745	2.4020	3.9352	2.8115	4.2372
H10	2.1334	2.5474	3.3280	1.1005	3.3905	2.2260	3.8303	1.7903	4.1745		3.9352	2.4020	4.2372	2.8115
H11	2.8971	3.8453	2.1922	3.2102	1.0997	2.2036	3.0498	3.9616	2.4020	3.9352		2.3274	1.7775	2.9601
H12	2.8971	3.8453	3.2102	2.1922	2.2036	1.0997	3.9616	3.0498	3.9352	2.4020	2.3274		2.9601	1.7775
H13	3.2827	4.1644	2.2119	3.2528	1.1008	2.2324	2.3857	3.5077	2.8115	4.2372	1.7775	2.9601		2.4073
H14	3.2827	4.1644	3.2528	2.2119	2.2324	1.1008	3.5077	2.3857	4.2372	2.8115	2.9601	1.7775	2.4073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.414	N1	C3	H7	112.994
N1	C3	H9	111.079	N1	C4	C6	102.414
N1	C4	H8	112.994	N1	C4	H10	111.079
H2	N1	C3	116.425	H2	N1	C4	116.425
C3	N1	C4	106.544	C3	C5	C6	104.821
C3	C5	H11	110.056	C3	C5	H13	111.543
C4	C6	C5	104.821	C4	C6	H12	110.056
C4	C6	H14	111.543	C5	C3	H7	109.791
C5	C3	H9	112.691	C5	C6	H12	110.233
C5	C6	H14	112.443	C6	C4	H8	109.791
C6	C4	H10	112.691	C6	C5	H11	110.233
C6	C5	H13	112.443	H7	C3	H9	107.897
H8	C4	H10	107.897	H11	C5	H13	107.751
H12	C6	H14	107.751

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	-0.295
2	H	0.255
3	C	-0.311
4	C	-0.311
5	C	-0.239
6	C	-0.239
7	H	0.108
8	H	0.108
9	H	0.185
10	H	0.185
11	H	0.134
12	H	0.134
13	H	0.144
14	H	0.144

	x	y	z	Total
	-1.120	-0.286	0.000	1.156
CHELPG
AIM
ESP

	x	y	z
x	5.777	-0.176	0.000
y	-0.176	7.045	0.000
z	0.000	0.000	7.323

<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)