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	hartrees
Energy at 0K	-212.288977
Energy at 298.15K	-212.300361
HF Energy	-212.288977
Nuclear repulsion energy	189.293733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3359	2.94
2	A'	3070	3019	53.31
3	A'	3026	2976	16.45
4	A'	3013	2964	35.84
5	A'	2855	2808	154.22
6	A'	1506	1481	0.82
7	A'	1483	1459	4.07
8	A'	1367	1344	2.79
9	A'	1289	1268	1.07
10	A'	1217	1197	0.90
11	A'	1200	1180	6.04
12	A'	1055	1037	1.09
13	A'	995	979	3.54
14	A'	933	918	3.30
15	A'	895	880	3.24
16	A'	865	851	65.25
17	A'	750	738	26.26
18	A'	564	555	46.95
19	A'	293	288	3.91
20	A"	3050	3000	0.06
21	A"	3018	2969	89.91
22	A"	3008	2959	2.67
23	A"	2848	2801	50.53
24	A"	1487	1462	1.91
25	A"	1464	1440	0.69
26	A"	1403	1380	3.82
27	A"	1295	1274	8.79
28	A"	1272	1251	13.55
29	A"	1217	1197	7.89
30	A"	1170	1151	0.23
31	A"	1111	1093	13.96
32	A"	1086	1068	0.80
33	A"	922	907	0.21
34	A"	855	841	3.51
35	A"	617	607	0.54
36	A"	73	72	0.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.530	-1.101	0.000
H2	0.419	-2.119	0.000
C3	-0.102	-0.471	1.163
C4	-0.102	-0.471	-1.163
C5	-0.102	1.027	0.780
C6	-0.102	1.027	-0.780
H7	-1.150	-0.812	1.337
H8	-1.150	-0.812	-1.337
H9	0.473	-0.679	2.082
H10	0.473	-0.679	-2.082
H11	0.804	1.522	1.166
H12	0.804	1.522	-1.166
H13	-0.973	1.552	1.204
H14	-0.973	1.552	-1.204

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0236	1.4662	1.4662	2.3532	2.3532	2.1672	2.1672	2.1257	2.1257	2.8834	2.8834	3.2784	3.2784
H2	1.0236		2.0828	2.0828	3.2825	3.2825	2.4408	2.4408	2.5325	2.5325	3.8420	3.8420	4.1060	4.1060
C3	1.4662	2.0828		2.3266	1.5466	2.4538	1.1161	2.7328	1.1039	3.3028	2.1892	3.1963	2.2031	3.2336
C4	1.4662	2.0828	2.3266		2.4538	1.5466	2.7328	1.1161	3.3028	1.1039	3.1963	2.1892	3.2336	2.2031
C5	2.3532	3.2825	1.5466	2.4538		1.5599	2.1889	2.9939	2.2218	3.3813	1.1016	2.2023	1.1017	2.2294
C6	2.3532	3.2825	2.4538	1.5466	1.5599		2.9939	2.1889	3.3813	2.2218	2.2023	1.1016	2.2294	1.1017
H7	2.1672	2.4408	1.1161	2.7328	2.1889	2.9939		2.6745	1.7914	3.7879	3.0486	3.9406	2.3742	3.4752
H8	2.1672	2.4408	2.7328	1.1161	2.9939	2.1889	2.6745		3.7879	1.7914	3.9406	3.0486	3.4752	2.3742
H9	2.1257	2.5325	1.1039	3.3028	2.2218	3.3813	1.7914	3.7879		4.1649	2.4066	3.9371	2.7996	4.2270
H10	2.1257	2.5325	3.3028	1.1039	3.3813	2.2218	3.7879	1.7914	4.1649		3.9371	2.4066	4.2270	2.7996
H11	2.8834	3.8420	2.1892	3.1963	1.1016	2.2023	3.0486	3.9406	2.4066	3.9371		2.3312	1.7771	2.9617
H12	2.8834	3.8420	3.1963	2.1892	2.2023	1.1016	3.9406	3.0486	3.9371	2.4066	2.3312		2.9617	1.7771
H13	3.2784	4.1060	2.2031	3.2336	1.1017	2.2294	2.3742	3.4752	2.7996	4.2270	1.7771	2.9617		2.4081
H14	3.2784	4.1060	3.2336	2.2031	2.2294	1.1017	3.4752	2.3742	4.2270	2.7996	2.9617	1.7771	2.4081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.683	N1	C3	H7	113.429
N1	C3	H9	110.813	N1	C4	C6	102.683
N1	C4	H8	113.429	N1	C4	H10	110.813
H2	N1	C3	112.334	H2	N1	C4	112.334
C3	N1	C4	105.012	C3	C5	C6	104.352
C3	C5	H11	110.391	C3	C5	H13	111.480
C4	C6	C5	104.352	C4	C6	H12	110.391
C4	C6	H14	111.480	C5	C3	H7	109.527
C5	C3	H9	112.851	C5	C6	H12	110.491
C5	C6	H14	112.639	C6	C4	H8	109.527
C6	C4	H10	112.851	C6	C5	H11	110.491
C6	C5	H13	112.639	H7	C3	H9	107.600
H8	C4	H10	107.600	H11	C5	H13	107.515
H12	C6	H14	107.515

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: PBEPBEultrafine/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	-0.523
2	H	0.296
3	C	-0.171
4	C	-0.171
5	C	-0.299
6	C	-0.299
7	H	0.122
8	H	0.122
9	H	0.151
10	H	0.151
11	H	0.161
12	H	0.161
13	H	0.149
14	H	0.149

	x	y	z	Total
	-0.869	-0.272	0.000	0.911
CHELPG
AIM
ESP

	x	y	z
x	6.519	-0.108	0.000
y	-0.108	7.284	-0.000
z	0.000	-0.000	7.795

<r²>	109.727
(<r²>)^1/2	10.475

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)