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	hartrees
Energy at 0K	-211.221562
Energy at 298.15K	-211.233322
Nuclear repulsion energy	191.369947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3427	0.68
2	A'	3237	2946	104.05
3	A'	3210	2921	8.94
4	A'	3193	2906	60.30
5	A'	3081	2804	157.53
6	A'	1659	1510	0.52
7	A'	1630	1483	3.50
8	A'	1529	1392	2.81
9	A'	1437	1308	1.63
10	A'	1363	1241	2.72
11	A'	1332	1213	9.83
12	A'	1142	1039	0.46
13	A'	1070	974	3.57
14	A'	1009	919	13.82
15	A'	958	872	16.34
16	A'	943	858	40.28
17	A'	828	753	22.64
18	A'	622	566	44.04
19	A'	302	275	3.73
20	A"	3214	2925	25.27
21	A"	3199	2912	101.05
22	A"	3181	2895	14.68
23	A"	3075	2799	40.67
24	A"	1641	1494	1.85
25	A"	1608	1464	0.44
26	A"	1577	1435	10.20
27	A"	1451	1320	5.17
28	A"	1432	1304	23.37
29	A"	1358	1236	4.27
30	A"	1314	1196	0.33
31	A"	1234	1123	12.40
32	A"	1195	1087	4.58
33	A"	991	902	0.01
34	A"	935	851	2.52
35	A"	684	623	1.04
36	A"	66	60	0.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.509	-1.101	0.000
H2	0.392	-2.091	0.000
C3	-0.097	-0.465	1.155
C4	-0.097	-0.465	-1.155
C5	-0.097	1.020	0.774
C6	-0.097	1.020	-0.774
H7	-1.121	-0.806	1.324
H8	-1.121	-0.806	-1.324
H9	0.470	-0.669	2.054
H10	0.470	-0.669	-2.054
H11	0.793	1.505	1.151
H12	0.793	1.505	-1.151
H13	-0.951	1.540	1.189
H14	-0.951	1.540	-1.189

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		0.9968	1.4514	1.4514	2.3376	2.3376	2.1204	2.1204	2.0994	2.0994	2.8628	2.8628	3.2430	3.2430
H2	0.9968		2.0540	2.0540	3.2430	3.2430	2.3862	2.3862	2.4997	2.4997	3.7967	3.7967	4.0497	4.0497
C3	1.4514	2.0540		2.3107	1.5333	2.4344	1.0920	2.7043	1.0822	3.2655	2.1616	3.1610	2.1790	3.2006
C4	1.4514	2.0540	2.3107		2.4344	1.5333	2.7043	1.0920	3.2655	1.0822	3.1610	2.1616	3.2006	2.1790
C5	2.3376	3.2430	1.5333	2.4344		1.5473	2.1648	2.9640	2.1938	3.3420	1.0817	2.1753	1.0820	2.2024
C6	2.3376	3.2430	2.4344	1.5333	1.5473		2.9640	2.1648	3.3420	2.1938	2.1753	1.0817	2.2024	1.0820
H7	2.1204	2.3862	1.0920	2.7043	2.1648	2.9640		2.6489	1.7556	3.7368	3.0056	3.8899	2.3563	3.4426
H8	2.1204	2.3862	2.7043	1.0920	2.9640	2.1648	2.6489		3.7368	1.7556	3.8899	3.0056	3.4426	2.3563
H9	2.0994	2.4997	1.0822	3.2655	2.1938	3.3420	1.7556	3.7368		4.1080	2.3755	3.8858	2.7646	4.1729
H10	2.0994	2.4997	3.2655	1.0822	3.3420	2.1938	3.7368	1.7556	4.1080		3.8858	2.3755	4.1729	2.7646
H11	2.8628	3.7967	2.1616	3.1610	1.0817	2.1753	3.0056	3.8899	2.3755	3.8858		2.3020	1.7443	2.9184
H12	2.8628	3.7967	3.1610	2.1616	2.1753	1.0817	3.8899	3.0056	3.8858	2.3755	2.3020		2.9184	1.7443
H13	3.2430	4.0497	2.1790	3.2006	1.0820	2.2024	2.3563	3.4426	2.7646	4.1729	1.7443	2.9184		2.3782
H14	3.2430	4.0497	3.2006	2.1790	2.2024	1.0820	3.4426	2.3563	4.1729	2.7646	2.9184	1.7443	2.3782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	103.073	N1	C3	H7	112.184
N1	C3	H9	111.076	N1	C4	C6	103.073
N1	C4	H8	112.184	N1	C4	H10	111.076
H2	N1	C3	112.736	H2	N1	C4	112.736
C3	N1	C4	105.502	C3	C5	C6	104.416
C3	C5	H11	110.317	C3	C5	H13	111.693
C4	C6	C5	104.416	C4	C6	H12	110.317
C4	C6	H14	111.693	C5	C3	H7	109.962
C5	C3	H9	112.884	C5	C6	H12	110.417
C5	C6	H14	112.580	C6	C4	H8	109.962
C6	C4	H10	112.884	C6	C5	H11	110.417
C6	C5	H13	112.580	H7	C3	H9	107.705
H8	C4	H10	107.705	H11	C5	H13	107.447
H12	C6	H14	107.447

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: HF/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	CHELPG	AIM	ESP
1	N	-0.279	-0.033	-0.094	-0.001
2	H	0.118	-0.020	-0.055	0.005
3	C	-0.085	0.251	0.566	0.169
4	C	-0.085	-0.033	-0.094	-0.001
5	C	-0.198	-0.020	-0.055	0.005
6	C	-0.198	0.251	0.566	0.169
7	H	0.065	-0.004	-0.059	0.028
8	H	0.065	-0.032	-0.066	0.001
9	H	0.096	0.045	0.142	-0.024
10	H	0.096	-0.004	-0.059	0.028
11	H	0.101	-0.032	-0.066	0.001
12	H	0.101	0.045	0.142	-0.024
13	H	0.101	-0.745	-1.252	-0.671
14	H	0.101	0.332	0.358	0.315

	x	y	z	Total
	-0.951	-0.215	0.000	0.975
CHELPG
AIM	-0.451	-0.577	0.000	0.733
ESP	0.943	-0.208	0.000	0.965

	x	y	z
x	6.680	0.060	0.000
y	0.060	7.605	0.000
z	0.000	0.000	7.971

<r²>	108.358
(<r²>)^1/2	10.410

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)