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	hartrees
Energy at 0K	-212.593776
Energy at 298.15K	-212.605413
HF Energy	-212.593776
Nuclear repulsion energy	190.935584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3421	0.21
2	A'	3148	3010	58.57
3	A'	3108	2971	13.92
4	A'	3095	2959	39.79
5	A'	2956	2826	143.70
6	A'	1549	1480	0.93
7	A'	1521	1454	6.00
8	A'	1400	1338	0.80
9	A'	1329	1271	1.68
10	A'	1258	1203	1.74
11	A'	1242	1188	7.33
12	A'	1084	1037	0.45
13	A'	1018	973	1.83
14	A'	963	921	8.14
15	A'	919	878	3.22
16	A'	889	850	52.12
17	A'	783	749	26.62
18	A'	588	562	46.79
19	A'	307	294	3.87
20	A"	3127	2990	0.36
21	A"	3100	2964	89.91
22	A"	3087	2951	6.54
23	A"	2955	2825	43.37
24	A"	1530	1463	0.21
25	A"	1500	1434	1.05
26	A"	1448	1384	10.13
27	A"	1340	1281	2.16
28	A"	1316	1258	18.54
29	A"	1258	1203	6.33
30	A"	1212	1159	0.33
31	A"	1156	1105	12.30
32	A"	1126	1076	0.60
33	A"	947	905	0.37
34	A"	887	848	2.47
35	A"	646	618	0.73
36	A"	103	99	0.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.530	-1.098	0.000
H2	0.401	-2.101	0.000
C3	-0.101	-0.465	1.154
C4	-0.101	-0.465	-1.154
C5	-0.101	1.020	0.773
C6	-0.101	1.020	-0.773
H7	-1.136	-0.810	1.301
H8	-1.136	-0.810	-1.301
H9	0.455	-0.673	2.068
H10	0.455	-0.673	-2.068
H11	0.796	1.505	1.155
H12	0.796	1.505	-1.155
H13	-0.960	1.542	1.192
H14	-0.960	1.542	-1.192

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0111	1.4590	1.4590	2.3412	2.3412	2.1328	2.1328	2.1122	2.1122	2.8595	2.8595	3.2567	3.2567
H2	1.0111		2.0634	2.0634	3.2541	3.2541	2.3918	2.3918	2.5132	2.5132	3.8062	3.8062	4.0669	4.0669
C3	1.4590	2.0634		2.3076	1.5334	2.4333	1.1005	2.6862	1.0896	3.2757	2.1646	3.1646	2.1834	3.2045
C4	1.4590	2.0634	2.3076		2.4333	1.5334	2.6862	1.1005	3.2757	1.0896	3.1646	2.1646	3.2045	2.1834
C5	2.3412	3.2541	1.5334	2.4333		1.5470	2.1675	2.9536	2.2024	3.3538	1.0883	2.1810	1.0886	2.2075
C6	2.3412	3.2541	2.4333	1.5334	1.5470		2.9536	2.1675	3.3538	2.2024	2.1810	1.0883	2.2075	1.0886
H7	2.1328	2.3918	1.1005	2.6862	2.1675	2.9536		2.6021	1.7710	3.7279	3.0183	3.8884	2.3606	3.4316
H8	2.1328	2.3918	2.6862	1.1005	2.9536	2.1675	2.6021		3.7279	1.7710	3.8884	3.0183	3.4316	2.3606
H9	2.1122	2.5132	1.0896	3.2757	2.2024	3.3538	1.7710	3.7279		4.1355	2.3860	3.9042	2.7701	4.1871
H10	2.1122	2.5132	3.2757	1.0896	3.3538	2.2024	3.7279	1.7710	4.1355		3.9042	2.3860	4.1871	2.7701
H11	2.8595	3.8062	2.1646	3.1646	1.0883	2.1810	3.0183	3.8884	2.3860	3.9042		2.3093	1.7567	2.9311
H12	2.8595	3.8062	3.1646	2.1646	2.1810	1.0883	3.8884	3.0183	3.9042	2.3860	2.3093		2.9311	1.7567
H13	3.2567	4.0669	2.1834	3.2045	1.0886	2.2075	2.3606	3.4316	2.7701	4.1871	1.7567	2.9311		2.3839
H14	3.2567	4.0669	3.2045	2.1834	2.2075	1.0886	3.4316	2.3606	4.1871	2.7701	2.9311	1.7567	2.3839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.927	N1	C3	H7	112.116
N1	C3	H9	111.112	N1	C4	C6	102.927
N1	C4	H8	112.116	N1	C4	H10	111.112
H2	N1	C3	112.024	H2	N1	C4	112.024
C3	N1	C4	104.520	C3	C5	C6	104.361
C3	C5	H11	110.154	C3	C5	H13	111.636
C4	C6	C5	104.361	C4	C6	H12	110.154
C4	C6	H14	111.636	C5	C3	H7	109.666
C5	C3	H9	113.122	C5	C6	H12	110.500
C5	C6	H14	112.606	C6	C4	H8	109.666
C6	C4	H10	113.122	C6	C5	H11	110.500
C6	C5	H13	112.606	H7	C3	H9	107.920
H8	C4	H10	107.920	H11	C5	H13	107.600
H12	C6	H14	107.600

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: wB97X-D/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	-0.226
2	H	0.104
3	C	-0.086
4	C	-0.086
5	C	-0.168
6	C	-0.168
7	H	0.063
8	H	0.063
9	H	0.078
10	H	0.078
11	H	0.088
12	H	0.088
13	H	0.086
14	H	0.086

	x	y	z	Total
	-0.890	-0.240	0.000	0.922
CHELPG
AIM
ESP

	x	y	z
x	7.108	-0.071	0.000
y	-0.071	8.033	0.000
z	0.000	0.000	8.424

<r²>	108.428
(<r²>)^1/2	10.413

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)