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	hartrees
Energy at 0K	-212.417920
Energy at 298.15K	-212.429486
HF Energy	-212.417920
Nuclear repulsion energy	191.139974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3429	0.24
2	A'	3133	3011	53.36
3	A'	3093	2973	14.27
4	A'	3080	2960	36.48
5	A'	2940	2825	144.69
6	A'	1529	1469	0.88
7	A'	1501	1442	6.22
8	A'	1398	1344	0.80
9	A'	1319	1268	1.68
10	A'	1251	1203	1.61
11	A'	1229	1181	7.08
12	A'	1080	1038	0.33
13	A'	1012	973	1.29
14	A'	959	921	7.91
15	A'	921	885	1.71
16	A'	882	848	56.21
17	A'	768	738	25.95
18	A'	580	558	48.36
19	A'	299	288	3.64
20	A"	3112	2991	0.22
21	A"	3085	2965	87.72
22	A"	3073	2954	4.27
23	A"	2937	2823	46.73
24	A"	1509	1450	0.18
25	A"	1481	1424	0.89
26	A"	1445	1389	8.93
27	A"	1329	1277	4.09
28	A"	1311	1260	18.53
29	A"	1249	1201	5.83
30	A"	1207	1160	0.63
31	A"	1149	1105	13.17
32	A"	1114	1071	0.14
33	A"	949	912	0.28
34	A"	877	843	2.64
35	A"	640	615	0.68
36	A"	85	82	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.523	-1.094	0.000
H2	0.412	-2.098	0.000
C3	-0.100	-0.466	1.153
C4	-0.100	-0.466	-1.153
C5	-0.100	1.017	0.772
C6	-0.100	1.017	-0.772
H7	-1.136	-0.806	1.318
H8	-1.136	-0.806	-1.318
H9	0.467	-0.668	2.063
H10	0.467	-0.668	-2.063
H11	0.796	1.505	1.153
H12	0.796	1.505	-1.153
H13	-0.962	1.538	1.190
H14	-0.962	1.538	-1.190

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0102	1.4536	1.4536	2.3327	2.3327	2.1379	2.1379	2.1074	2.1074	2.8567	2.8567	3.2475	3.2475
H2	1.0102		2.0631	2.0631	3.2500	3.2500	2.4082	2.4082	2.5108	2.5108	3.8029	3.8029	4.0646	4.0646
C3	1.4536	2.0631		2.3063	1.5310	2.4302	1.1023	2.7007	1.0914	3.2723	2.1654	3.1636	2.1813	3.2008
C4	1.4536	2.0631	2.3063		2.4302	1.5310	2.7007	1.1023	3.2723	1.0914	3.1636	2.1654	3.2008	2.1813
C5	2.3327	3.2500	1.5310	2.4302		1.5444	2.1666	2.9605	2.1974	3.3469	1.0897	2.1794	1.0898	2.2051
C6	2.3327	3.2500	2.4302	1.5310	1.5444		2.9605	2.1666	3.3469	2.1974	2.1794	1.0897	2.2051	1.0898
H7	2.1379	2.4082	1.1023	2.7007	2.1666	2.9605		2.6356	1.7731	3.7442	3.0171	3.8964	2.3539	3.4368
H8	2.1379	2.4082	2.7007	1.1023	2.9605	2.1666	2.6356		3.7442	1.7731	3.8964	3.0171	3.4368	2.3539
H9	2.1074	2.5108	1.0914	3.2723	2.1974	3.3469	1.7731	3.7442		4.1263	2.3791	3.8959	2.7698	4.1820
H10	2.1074	2.5108	3.2723	1.0914	3.3469	2.1974	3.7442	1.7731	4.1263		3.8959	2.3791	4.1820	2.7698
H11	2.8567	3.8029	2.1654	3.1636	1.0897	2.1794	3.0171	3.8964	2.3791	3.8959		2.3066	1.7589	2.9294
H12	2.8567	3.8029	3.1636	2.1654	2.1794	1.0897	3.8964	3.0171	3.8959	2.3791	2.3066		2.9294	1.7589
H13	3.2475	4.0646	2.1813	3.2008	1.0898	2.2051	2.3539	3.4368	2.7698	4.1820	1.7589	2.9294		2.3793
H14	3.2475	4.0646	3.2008	2.1813	2.2051	1.0898	3.4368	2.3539	4.1820	2.7698	2.9294	1.7589	2.3793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.779	N1	C3	H7	112.817
N1	C3	H9	110.998	N1	C4	C6	102.779
N1	C4	H8	112.817	N1	C4	H10	110.998
H2	N1	C3	112.474	H2	N1	C4	112.474
C3	N1	C4	104.993	C3	C5	C6	104.408
C3	C5	H11	110.299	C3	C5	H13	111.561
C4	C6	C5	104.408	C4	C6	H12	110.299
C4	C6	H14	111.561	C5	C3	H7	109.653
C5	C3	H9	112.775	C5	C6	H12	110.469
C5	C6	H14	112.520	C6	C4	H8	109.653
C6	C4	H10	112.775	C6	C5	H11	110.469
C6	C5	H13	112.520	H7	C3	H9	107.852
H8	C4	H10	107.852	H11	C5	H13	107.606
H12	C6	H14	107.606

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: HSEh1PBE/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
1	N	-0.215
2	H	0.105
3	C	-0.083
4	C	-0.083
5	C	-0.173
6	C	-0.173
7	H	0.054
8	H	0.054
9	H	0.079
10	H	0.079
11	H	0.090
12	H	0.090
13	H	0.088
14	H	0.088

	x	y	z	Total
	-0.822	-0.266	0.000	0.864
CHELPG
AIM
ESP

	x	y	z
x	7.162	-0.080	0.000
y	-0.080	8.114	0.000
z	0.000	0.000	8.541

<r²>	108.315
(<r²>)^1/2	10.407

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)