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	hartrees
Energy at 0K	-212.314908
Energy at 298.15K	-212.326466
HF Energy	-212.090287
Nuclear repulsion energy	190.186295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3346	1.23
2	A'	3165	3004	61.27
3	A'	3127	2968	8.95
4	A'	3113	2955	43.66
5	A'	2978	2827	139.01
6	A'	1580	1500	0.72
7	A'	1556	1476	2.95
8	A'	1433	1360	3.50
9	A'	1352	1284	1.16
10	A'	1274	1209	0.99
11	A'	1256	1192	7.59
12	A'	1092	1036	0.96
13	A'	1029	976	6.17
14	A'	964	915	3.31
15	A'	921	875	7.01
16	A'	903	857	62.20
17	A'	787	747	25.11
18	A'	590	560	44.53
19	A'	305	290	4.47
20	A"	3145	2986	1.56
21	A"	3122	2963	75.97
22	A"	3104	2947	13.74
23	A"	2974	2823	41.31
24	A"	1562	1482	2.50
25	A"	1535	1457	0.60
26	A"	1467	1393	4.22
27	A"	1359	1290	7.60
28	A"	1336	1268	17.00
29	A"	1275	1211	7.47
30	A"	1225	1163	0.39
31	A"	1157	1099	10.87
32	A"	1129	1071	2.79
33	A"	952	903	0.12
34	A"	891	846	3.01
35	A"	642	609	0.72
36	A"	76	72	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.531	-1.096	0.000
H2	0.419	-2.106	0.000
C3	-0.102	-0.469	1.160
C4	-0.102	-0.469	-1.160
C5	-0.102	1.023	0.777
C6	-0.102	1.023	-0.777
H7	-1.140	-0.811	1.325
H8	-1.140	-0.811	-1.325
H9	0.466	-0.675	2.072
H10	0.466	-0.675	-2.072
H11	0.796	1.512	1.160
H12	0.796	1.512	-1.160
H13	-0.966	1.544	1.197
H14	-0.966	1.544	-1.197

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0161	1.4623	1.4623	2.3442	2.3442	2.1513	2.1513	2.1152	2.1152	2.8674	2.8674	3.2626	3.2626
H2	1.0161		2.0728	2.0728	3.2661	3.2661	2.4217	2.4217	2.5188	2.5188	3.8189	3.8189	4.0838	4.0838
C3	1.4623	2.0728		2.3193	1.5404	2.4448	1.1050	2.7146	1.0940	3.2873	2.1759	3.1803	2.1913	3.2174
C4	1.4623	2.0728	2.3193		2.4448	1.5404	2.7146	1.1050	3.2873	1.0940	3.1803	2.1759	3.2174	2.1913
C5	2.3442	3.2661	1.5404	2.4448		1.5542	2.1774	2.9767	2.2091	3.3645	1.0924	2.1905	1.0927	2.2166
C6	2.3442	3.2661	2.4448	1.5404	1.5542		2.9767	2.1774	3.3645	2.2091	2.1905	1.0924	2.2166	1.0927
H7	2.1513	2.4217	1.1050	2.7146	2.1774	2.9767		2.6509	1.7759	3.7600	3.0290	3.9146	2.3653	3.4552
H8	2.1513	2.4217	2.7146	1.1050	2.9767	2.1774	2.6509		3.7600	1.7759	3.9146	3.0290	3.4552	2.3653
H9	2.1152	2.5188	1.0940	3.2873	2.2091	3.3645	1.7759	3.7600		4.1435	2.3926	3.9161	2.7820	4.2018
H10	2.1152	2.5188	3.2873	1.0940	3.3645	2.2091	3.7600	1.7759	4.1435		3.9161	2.3926	4.2018	2.7820
H11	2.8674	3.8189	2.1759	3.1803	1.0924	2.1905	3.0290	3.9146	2.3926	3.9161		2.3195	1.7629	2.9425
H12	2.8674	3.8189	3.1803	2.1759	2.1905	1.0924	3.9146	3.0290	3.9161	2.3926	2.3195		2.9425	1.7629
H13	3.2626	4.0838	2.1913	3.2174	1.0927	2.2166	2.3653	3.4552	2.7820	4.2018	1.7629	2.9425		2.3931
H14	3.2626	4.0838	3.2174	2.1913	2.2166	1.0927	3.4552	2.3653	4.2018	2.7820	2.9425	1.7629	2.3931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.620	N1	C3	H7	113.116
N1	C3	H9	110.854	N1	C4	C6	102.620
N1	C4	H8	113.116	N1	C4	H10	110.854
H2	N1	C3	112.262	H2	N1	C4	112.262
C3	N1	C4	104.935	C3	C5	C6	104.380
C3	C5	H11	110.319	C3	C5	H13	111.523
C4	C6	C5	104.380	C4	C6	H12	110.319
C4	C6	H14	111.523	C5	C3	H7	109.693
C5	C3	H9	112.886	C5	C6	H12	110.507
C5	C6	H14	112.574	C6	C4	H8	109.693
C6	C4	H10	112.886	C6	C5	H11	110.507
C6	C5	H13	112.574	H7	C3	H9	107.722
H8	C4	H10	107.722	H11	C5	H13	107.562
H12	C6	H14	107.562

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B2PLYP/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	-0.613
2	H	0.310
3	C	-0.132
4	C	-0.132
5	C	-0.297
6	C	-0.297
7	H	0.121
8	H	0.121
9	H	0.152
10	H	0.152
11	H	0.160
12	H	0.160
13	H	0.148
14	H	0.148

	x	y	z
x	6.256	-0.088	0.000
y	-0.088	6.963	0.000
z	0.000	0.000	7.420

<r²>	109.047
(<r²>)^1/2	10.443

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)