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	hartrees
Energy at 0K	-211.215243
Energy at 298.15K	-211.227005
HF Energy	-211.215243
Nuclear repulsion energy	191.214700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3425	0.75
2	A'	3248	2951	103.41
3	A'	3221	2927	4.53
4	A'	3204	2911	64.52
5	A'	3092	2809	157.13
6	A'	1662	1510	0.42
7	A'	1633	1484	3.63
8	A'	1530	1390	2.94
9	A'	1440	1308	1.75
10	A'	1365	1240	2.66
11	A'	1334	1212	10.17
12	A'	1141	1037	0.47
13	A'	1071	973	4.49
14	A'	1009	917	15.24
15	A'	959	871	19.55
16	A'	942	856	42.15
17	A'	828	753	24.31
18	A'	624	567	48.12
19	A'	303	276	4.69
20	A"	3226	2931	28.22
21	A"	3212	2918	88.19
22	A"	3191	2899	21.31
23	A"	3085	2803	39.50
24	A"	1644	1493	1.83
25	A"	1611	1463	0.40
26	A"	1577	1433	11.20
27	A"	1452	1319	8.30
28	A"	1433	1302	22.35
29	A"	1359	1235	4.09
30	A"	1315	1195	0.33
31	A"	1234	1121	11.38
32	A"	1194	1085	4.84
33	A"	990	899	0.02
34	A"	937	851	2.45
35	A"	685	622	1.19
36	A"	69	62	0.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.508	-1.103	0.000
H2	0.391	-2.094	0.000
C3	-0.097	-0.465	1.157
C4	-0.097	-0.465	-1.157
C5	-0.097	1.021	0.774
C6	-0.097	1.021	-0.774
H7	-1.121	-0.806	1.325
H8	-1.121	-0.806	-1.325
H9	0.472	-0.668	2.056
H10	0.472	-0.668	-2.056
H11	0.794	1.505	1.152
H12	0.794	1.505	-1.152
H13	-0.951	1.541	1.190
H14	-0.951	1.541	-1.190

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		0.9982	1.4530	1.4530	2.3401	2.3401	2.1207	2.1207	2.1018	2.1018	2.8658	2.8658	3.2456	3.2456
H2	0.9982		2.0570	2.0570	3.2469	3.2469	2.3879	2.3879	2.5036	2.5036	3.8010	3.8010	4.0534	4.0534
C3	1.4530	2.0570		2.3137	1.5343	2.4364	1.0926	2.7064	1.0830	3.2690	2.1625	3.1632	2.1802	3.2029
C4	1.4530	2.0570	2.3137		2.4364	1.5343	2.7064	1.0926	3.2690	1.0830	3.1632	2.1625	3.2029	2.1802
C5	2.3401	3.2469	1.5343	2.4364		1.5480	2.1656	2.9651	2.1951	3.3442	1.0824	2.1766	1.0830	2.2037
C6	2.3401	3.2469	2.4364	1.5343	1.5480		2.9651	2.1656	3.3442	2.1951	2.1766	1.0824	2.2037	1.0830
H7	2.1207	2.3879	1.0926	2.7064	2.1656	2.9651		2.6498	1.7581	3.7398	3.0068	3.8916	2.3565	3.4435
H8	2.1207	2.3879	2.7064	1.0926	2.9651	2.1656	2.6498		3.7398	1.7581	3.8916	3.0068	3.4435	2.3565
H9	2.1018	2.5036	1.0830	3.2690	2.1951	3.3442	1.7581	3.7398		4.1118	2.3758	3.8880	2.7664	4.1757
H10	2.1018	2.5036	3.2690	1.0830	3.3442	2.1951	3.7398	1.7581	4.1118		3.8880	2.3758	4.1757	2.7664
H11	2.8658	3.8010	2.1625	3.1632	1.0824	2.1766	3.0068	3.8916	2.3758	3.8880		2.3035	1.7464	2.9207
H12	2.8658	3.8010	3.1632	2.1625	2.1766	1.0824	3.8916	3.0068	3.8880	2.3758	2.3035		2.9207	1.7464
H13	3.2456	4.0534	2.1802	3.2029	1.0830	2.2037	2.3565	3.4435	2.7664	4.1757	1.7464	2.9207		2.3794
H14	3.2456	4.0534	3.2029	2.1802	2.2037	1.0830	3.4435	2.3565	4.1757	2.7664	2.9207	1.7464	2.3794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	103.103	N1	C3	H7	112.061
N1	C3	H9	111.110	N1	C4	C6	103.103
N1	C4	H8	112.061	N1	C4	H10	111.110
H2	N1	C3	112.794	H2	N1	C4	112.794
C3	N1	C4	105.533	C3	C5	C6	104.447
C3	C5	H11	110.261	C3	C5	H13	111.654
C4	C6	C5	104.447	C4	C6	H12	110.261
C4	C6	H14	111.654	C5	C3	H7	109.908
C5	C3	H9	112.870	C5	C6	H12	110.424
C5	C6	H14	112.570	C6	C4	H8	109.908
C6	C4	H10	112.870	C6	C5	H11	110.424
C6	C5	H13	112.570	H7	C3	H9	107.821
H8	C4	H10	107.821	H11	C5	H13	107.508
H12	C6	H14	107.508

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: HF/TZVP

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	-0.313
2	H	0.187
3	C	-0.108
4	C	-0.108
5	C	-0.141
6	C	-0.141
7	H	0.062
8	H	0.062
9	H	0.087
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.077
14	H	0.077

	x	y	z	Total
	-1.078	-0.188	0.000	1.094
CHELPG
AIM
ESP

	x	y	z
x	6.653	-0.028	0.000
y	-0.028	7.433	0.000
z	0.000	0.000	7.829

<r²>	108.526
(<r²>)^1/2	10.418

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)