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	hartrees
Energy at 0K	-212.663274
Energy at 298.15K	-212.674807
Nuclear repulsion energy	190.255122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3408	0.04
2	A'	3105	3001	63.50
3	A'	3071	2968	16.48
4	A'	3058	2956	37.93
5	A'	2920	2822	151.60
6	A'	1535	1484	0.66
7	A'	1509	1459	4.50
8	A'	1398	1351	1.34
9	A'	1317	1273	1.25
10	A'	1245	1203	1.48
11	A'	1226	1186	6.43
12	A'	1065	1029	0.60
13	A'	1003	969	2.98
14	A'	939	908	5.40
15	A'	898	868	1.98
16	A'	869	840	50.00
17	A'	766	740	29.42
18	A'	580	561	49.45
19	A'	294	284	3.83
20	A"	3084	2981	1.06
21	A"	3062	2960	97.07
22	A"	3052	2950	2.69
23	A"	2916	2819	47.22
24	A"	1517	1466	0.53
25	A"	1492	1442	0.82
26	A"	1442	1394	6.39
27	A"	1332	1288	0.89
28	A"	1310	1266	19.49
29	A"	1250	1208	5.88
30	A"	1204	1164	0.17
31	A"	1133	1095	11.04
32	A"	1103	1066	5.79
33	A"	929	898	0.15
34	A"	874	845	3.09
35	A"	641	620	0.90
36	A"	84	82	0.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.522	-1.104	0.000
H2	0.401	-2.108	0.000
C3	-0.100	-0.466	1.162
C4	-0.100	-0.466	-1.162
C5	-0.100	1.023	0.777
C6	-0.100	1.023	-0.777
H7	-1.134	-0.808	1.329
H8	-1.134	-0.808	-1.329
H9	0.469	-0.672	2.069
H10	0.469	-0.672	-2.069
H11	0.795	1.513	1.157
H12	0.795	1.513	-1.157
H13	-0.960	1.544	1.194
H14	-0.960	1.544	-1.194

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0120	1.4635	1.4635	2.3479	2.3479	2.1434	2.1434	2.1141	2.1141	2.8744	2.8744	3.2609	3.2609
H2	1.0120		2.0727	2.0727	3.2650	3.2650	2.4107	2.4107	2.5195	2.5195	3.8224	3.8224	4.0767	4.0767
C3	1.4635	2.0727		2.3232	1.5385	2.4444	1.1018	2.7179	1.0903	3.2866	2.1726	3.1775	2.1874	3.2143
C4	1.4635	2.0727	2.3232		2.4444	1.5385	2.7179	1.1018	3.2866	1.0903	3.1775	2.1726	3.2143	2.1874
C5	2.3479	3.2650	1.5385	2.4444		1.5531	2.1740	2.9754	2.2062	3.3606	1.0890	2.1864	1.0892	2.2124
C6	2.3479	3.2650	2.4444	1.5385	1.5531		2.9754	2.1740	3.3606	2.2062	2.1864	1.0890	2.2124	1.0892
H7	2.1434	2.4107	1.1018	2.7179	2.1740	2.9754		2.6570	1.7708	3.7590	3.0229	3.9098	2.3623	3.4532
H8	2.1434	2.4107	2.7179	1.1018	2.9754	2.1740	2.6570		3.7590	1.7708	3.9098	3.0229	3.4532	2.3623
H9	2.1141	2.5195	1.0903	3.2866	2.2062	3.3606	1.7708	3.7590		4.1378	2.3903	3.9101	2.7787	4.1953
H10	2.1141	2.5195	3.2866	1.0903	3.3606	2.2062	3.7590	1.7708	4.1378		3.9101	2.3903	4.1953	2.7787
H11	2.8744	3.8224	2.1726	3.1775	1.0890	2.1864	3.0229	3.9098	2.3903	3.9101		2.3141	1.7562	2.9342
H12	2.8744	3.8224	3.1775	2.1726	2.1864	1.0890	3.9098	3.0229	3.9101	2.3903	2.3141		2.9342	1.7562
H13	3.2609	4.0767	2.1874	3.2143	1.0892	2.2124	2.3623	3.4532	2.7787	4.1953	1.7562	2.9342		2.3876
H14	3.2609	4.0767	3.2143	2.1874	2.2124	1.0892	3.4532	2.3623	4.1953	2.7787	2.9342	1.7562	2.3876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.883	N1	C3	H7	112.580
N1	C3	H9	110.906	N1	C4	C6	102.883
N1	C4	H8	112.580	N1	C4	H10	110.906
H2	N1	C3	112.427	H2	N1	C4	112.427
C3	N1	C4	105.070	C3	C5	C6	104.494
C3	C5	H11	110.383	C3	C5	H13	111.555
C4	C6	C5	104.494	C4	C6	H12	110.383
C4	C6	H14	111.555	C5	C3	H7	109.748
C5	C3	H9	113.012	C5	C6	H12	110.451
C5	C6	H14	112.525	C6	C4	H8	109.748
C6	C4	H10	113.012	C6	C5	H11	110.451
C6	C5	H13	112.525	H7	C3	H9	107.759
H8	C4	H10	107.759	H11	C5	H13	107.465
H12	C6	H14	107.465

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	N	-0.227	-0.006
2	H	0.106	0.008
3	C	-0.081	0.157
4	C	-0.081	-0.006
5	C	-0.171	0.008
6	C	-0.171	0.157
7	H	0.054	0.030
8	H	0.054	0.007
9	H	0.081	-0.034
10	H	0.081	0.030
11	H	0.090	0.007
12	H	0.090	-0.034
13	H	0.088	-0.624
14	H	0.088	0.299

	x	y	z	Total
	-0.836	-0.232	0.000	0.867
CHELPG
AIM
ESP	0.836	-0.223	0.000	0.865

	x	y	z
x	7.204	0.086	0.000
y	0.086	8.192	0.000
z	0.000	0.000	8.626

<r²>	109.441
(<r²>)^1/2	10.461

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)