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	hartrees
Energy at 0K	-212.674040
Energy at 298.15K	-212.685545
HF Energy	-212.674040
Nuclear repulsion energy	190.291532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3388	0.50
2	A'	3104	3005	67.33
3	A'	3068	2970	12.72
4	A'	3054	2957	45.50
5	A'	2916	2824	154.66
6	A'	1537	1489	0.53
7	A'	1512	1464	3.44
8	A'	1394	1350	2.02
9	A'	1316	1274	0.99
10	A'	1242	1203	1.21
11	A'	1223	1184	6.96
12	A'	1063	1029	0.66
13	A'	998	967	2.64
14	A'	938	908	3.77
15	A'	900	872	2.09
16	A'	872	844	54.79
17	A'	760	736	27.26
18	A'	566	548	43.93
19	A'	289	280	3.45
20	A"	3082	2985	1.53
21	A"	3060	2963	95.23
22	A"	3047	2950	8.11
23	A"	2913	2820	47.25
24	A"	1518	1470	0.98
25	A"	1495	1448	0.55
26	A"	1435	1390	5.29
27	A"	1328	1286	2.63
28	A"	1306	1265	15.72
29	A"	1246	1207	7.23
30	A"	1200	1162	0.28
31	A"	1126	1090	12.19
32	A"	1098	1063	4.74
33	A"	931	901	0.08
34	A"	867	839	3.07
35	A"	629	609	0.83
36	A"	84	82	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.527	-1.097	0.000
H2	0.421	-2.105	0.000
C3	-0.102	-0.468	1.161
C4	-0.102	-0.468	-1.161
C5	-0.102	1.022	0.776
C6	-0.102	1.022	-0.776
H7	-1.137	-0.811	1.327
H8	-1.137	-0.811	-1.327
H9	0.469	-0.671	2.070
H10	0.469	-0.671	-2.070
H11	0.795	1.511	1.158
H12	0.795	1.511	-1.158
H13	-0.964	1.542	1.193
H14	-0.964	1.542	-1.193

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0134	1.4624	1.4624	2.3427	2.3427	2.1480	2.1480	2.1139	2.1139	2.8662	2.8662	3.2583	3.2583
H2	1.0134		2.0736	2.0736	3.2638	3.2638	2.4217	2.4217	2.5182	2.5182	3.8152	3.8152	4.0800	4.0800
C3	1.4624	2.0736		2.3217	1.5386	2.4440	1.1033	2.7166	1.0920	3.2868	2.1728	3.1776	2.1881	3.2139
C4	1.4624	2.0736	2.3217		2.4440	1.5386	2.7166	1.1033	3.2868	1.0920	3.1776	2.1728	3.2139	2.1881
C5	2.3427	3.2638	1.5386	2.4440		1.5530	2.1754	2.9757	2.2054	3.3604	1.0905	2.1874	1.0906	2.2127
C6	2.3427	3.2638	2.4440	1.5386	1.5530		2.9757	2.1754	3.3604	2.2054	2.1874	1.0905	2.2127	1.0906
H7	2.1480	2.4217	1.1033	2.7166	2.1754	2.9757		2.6543	1.7747	3.7599	3.0253	3.9113	2.3630	3.4524
H8	2.1480	2.4217	2.7166	1.1033	2.9757	2.1754	2.6543		3.7599	1.7747	3.9113	3.0253	3.4524	2.3630
H9	2.1139	2.5182	1.0920	3.2868	2.2054	3.3604	1.7747	3.7599		4.1394	2.3876	3.9096	2.7788	4.1955
H10	2.1139	2.5182	3.2868	1.0920	3.3604	2.2054	3.7599	1.7747	4.1394		3.9096	2.3876	4.1955	2.7788
H11	2.8662	3.8152	2.1728	3.1776	1.0905	2.1874	3.0253	3.9113	2.3876	3.9096		2.3154	1.7604	2.9369
H12	2.8662	3.8152	3.1776	2.1728	2.1874	1.0905	3.9113	3.0253	3.9096	2.3876	2.3154		2.9369	1.7604
H13	3.2583	4.0800	2.1881	3.2139	1.0906	2.2127	2.3630	3.4524	2.7788	4.1955	1.7604	2.9369		2.3868
H14	3.2583	4.0800	3.2139	2.1881	2.2127	1.0906	3.4524	2.3630	4.1955	2.7788	2.9369	1.7604	2.3868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.606	N1	C3	H7	112.937
N1	C3	H9	110.860	N1	C4	C6	102.606
N1	C4	H8	112.937	N1	C4	H10	110.860
H2	N1	C3	112.498	H2	N1	C4	112.498
C3	N1	C4	105.080	C3	C5	C6	104.466
C3	C5	H11	110.313	C3	C5	H13	111.517
C4	C6	C5	104.466	C4	C6	H12	110.313
C4	C6	H14	111.517	C5	C3	H7	109.763
C5	C3	H9	112.835	C5	C6	H12	110.461
C5	C6	H14	112.474	C6	C4	H8	109.763
C6	C4	H10	112.835	C6	C5	H11	110.461
C6	C5	H13	112.474	H7	C3	H9	107.876
H8	C4	H10	107.876	H11	C5	H13	107.631
H12	C6	H14	107.631

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: TPSSh/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	-0.228
2	H	0.096
3	C	-0.019
4	C	-0.019
5	C	-0.111
6	C	-0.111
7	H	0.026
8	H	0.026
9	H	0.053
10	H	0.053
11	H	0.060
12	H	0.060
13	H	0.057
14	H	0.057

	x	y	z	Total
	-0.835	-0.253	0.000	0.873
CHELPG
AIM
ESP

	x	y	z
x	7.229	-0.107	0.000
y	-0.107	8.253	0.000
z	0.000	0.000	8.678

<r²>	109.086
(<r²>)^1/2	10.444

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)