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	hartrees
Energy at 0K	-212.326037
Energy at 298.15K	-212.337580
HF Energy	-212.326037
Nuclear repulsion energy	190.720246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3382	0.83
2	A'	3163	3005	51.96
3	A'	3120	2965	11.37
4	A'	3106	2952	39.28
5	A'	2962	2815	141.26
6	A'	1560	1482	0.95
7	A'	1532	1456	4.75
8	A'	1420	1350	1.94
9	A'	1340	1274	1.67
10	A'	1268	1205	0.94
11	A'	1246	1185	7.77
12	A'	1094	1040	0.55
13	A'	1027	976	2.26
14	A'	972	923	8.27
15	A'	930	883	4.16
16	A'	900	855	68.21
17	A'	778	740	24.01
18	A'	584	555	48.99
19	A'	303	288	4.32
20	A"	3143	2987	0.24
21	A"	3114	2959	80.33
22	A"	3099	2945	8.55
23	A"	2958	2811	45.35
24	A"	1539	1463	1.54
25	A"	1509	1434	0.80
26	A"	1462	1389	7.26
27	A"	1347	1280	11.38
28	A"	1325	1259	15.61
29	A"	1265	1202	6.87
30	A"	1219	1159	0.48
31	A"	1164	1106	11.55
32	A"	1127	1071	0.05
33	A"	958	910	0.32
34	A"	886	842	2.82
35	A"	639	608	0.59
36	A"	76	73	0.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.535	-1.090	0.000
H2	0.421	-2.099	0.000
C3	-0.102	-0.469	1.151
C4	-0.102	-0.469	-1.151
C5	-0.102	1.019	0.774
C6	-0.102	1.019	-0.774
H7	-1.144	-0.813	1.305
H8	-1.144	-0.813	-1.305
H9	0.457	-0.679	2.070
H10	0.457	-0.679	-2.070
H11	0.798	1.509	1.157
H12	0.798	1.509	-1.157
H13	-0.966	1.542	1.197
H14	-0.966	1.542	-1.197

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0158	1.4556	1.4556	2.3358	2.3358	2.1444	2.1444	2.1116	2.1116	2.8567	2.8567	3.2579	3.2579
H2	1.0158		2.0638	2.0638	3.2558	3.2558	2.4096	2.4096	2.5104	2.5104	3.8078	3.8078	4.0762	4.0762
C3	1.4556	2.0638		2.3028	1.5352	2.4333	1.1073	2.6899	1.0955	3.2760	2.1726	3.1699	2.1887	3.2096
C4	1.4556	2.0638	2.3028		2.4333	1.5352	2.6899	1.1073	3.2760	1.0955	3.1699	2.1726	3.2096	2.1887
C5	2.3358	3.2558	1.5352	2.4333		1.5478	2.1733	2.9601	2.2084	3.3592	1.0939	2.1858	1.0941	2.2139
C6	2.3358	3.2558	2.4333	1.5352	1.5478		2.9601	2.1733	3.3592	2.2084	2.1858	1.0939	2.2139	1.0941
H7	2.1444	2.4096	1.1073	2.6899	2.1733	2.9601		2.6097	1.7787	3.7372	3.0300	3.9011	2.3641	3.4402
H8	2.1444	2.4096	2.6899	1.1073	2.9601	2.1733	2.6097		3.7372	1.7787	3.9011	3.0300	3.4402	2.3641
H9	2.1116	2.5104	1.0955	3.2760	2.2084	3.3592	1.7787	3.7372		4.1395	2.3951	3.9133	2.7783	4.1984
H10	2.1116	2.5104	3.2760	1.0955	3.3592	2.2084	3.7372	1.7787	4.1395		3.9133	2.3951	4.1984	2.7783
H11	2.8567	3.8078	2.1726	3.1699	1.0939	2.1858	3.0300	3.9011	2.3951	3.9133		2.3136	1.7643	2.9411
H12	2.8567	3.8078	3.1699	2.1726	2.1858	1.0939	3.9011	3.0300	3.9133	2.3951	2.3136		2.9411	1.7643
H13	3.2579	4.0762	2.1887	3.2096	1.0941	2.2139	2.3641	3.4402	2.7783	4.1984	1.7643	2.9411		2.3933
H14	3.2579	4.0762	3.2096	2.1887	2.2139	1.0941	3.4402	2.3641	4.1984	2.7783	2.9411	1.7643	2.3933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.674	N1	C3	H7	112.885
N1	C3	H9	110.944	N1	C4	C6	102.674
N1	C4	H8	112.885	N1	C4	H10	110.944
H2	N1	C3	112.021	H2	N1	C4	112.021
C3	N1	C4	104.562	C3	C5	C6	104.234
C3	C5	H11	110.332	C3	C5	H13	111.599
C4	C6	C5	104.234	C4	C6	H12	110.332
C4	C6	H14	111.599	C5	C3	H7	109.594
C5	C3	H9	113.106	C5	C6	H12	110.489
C5	C6	H14	112.730	C6	C4	H8	109.594
C6	C4	H10	113.106	C6	C5	H11	110.489
C6	C5	H13	112.730	H7	C3	H9	107.691
H8	C4	H10	107.691	H11	C5	H13	107.483
H12	C6	H14	107.483

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: PBE1PBE/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	-0.579
2	H	0.318
3	C	-0.188
4	C	-0.188
5	C	-0.338
6	C	-0.338
7	H	0.139
8	H	0.139
9	H	0.170
10	H	0.170
11	H	0.180
12	H	0.180
13	H	0.168
14	H	0.168

	x	y	z	Total
	-0.934	-0.266	0.000	0.972
CHELPG
AIM
ESP

	x	y	z
x	6.308	-0.082	0.000
y	-0.082	7.005	0.000
z	0.000	0.000	7.482

<r²>	108.348
(<r²>)^1/2	10.409

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)