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	hartrees
Energy at 0K	-212.538398
Energy at 298.15K	-212.550022
HF Energy	-212.538398
Nuclear repulsion energy	190.331224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3431	0.74
2	A'	3162	3012	58.51
3	A'	3120	2972	7.99
4	A'	3105	2958	49.95
5	A'	2961	2820	161.16
6	A'	1551	1477	0.59
7	A'	1524	1452	6.49
8	A'	1401	1335	1.12
9	A'	1335	1271	2.28
10	A'	1261	1202	1.49
11	A'	1242	1183	7.04
12	A'	1086	1034	0.40
13	A'	1019	970	2.41
14	A'	967	921	11.70
15	A'	918	875	3.25
16	A'	886	844	60.70
17	A'	784	747	31.14
18	A'	589	561	55.49
19	A'	308	294	4.83
20	A"	3142	2993	0.60
21	A"	3115	2967	80.99
22	A"	3096	2949	18.09
23	A"	2959	2818	51.10
24	A"	1532	1459	0.35
25	A"	1501	1430	1.04
26	A"	1448	1379	13.54
27	A"	1341	1278	6.52
28	A"	1319	1257	19.13
29	A"	1259	1199	5.22
30	A"	1214	1156	0.45
31	A"	1160	1105	10.65
32	A"	1127	1074	0.25
33	A"	949	904	0.57
34	A"	888	846	2.58
35	A"	644	614	0.82
36	A"	99	94	0.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.526	-1.103	0.000
H2	0.404	-2.111	0.000
C3	-0.100	-0.466	1.159
C4	-0.100	-0.466	-1.159
C5	-0.100	1.024	0.776
C6	-0.100	1.024	-0.776
H7	-1.139	-0.812	1.309
H8	-1.139	-0.812	-1.309
H9	0.461	-0.677	2.073
H10	0.461	-0.677	-2.073
H11	0.800	1.511	1.159
H12	0.800	1.511	-1.159
H13	-0.963	1.548	1.197
H14	-0.963	1.548	-1.197

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0151	1.4630	1.4630	2.3496	2.3496	2.1378	2.1378	2.1178	2.1178	2.8724	2.8724	3.2677	3.2677
H2	1.0151		2.0743	2.0743	3.2691	3.2691	2.4050	2.4050	2.5217	2.5217	3.8232	3.8232	4.0855	4.0855
C3	1.4630	2.0743		2.3176	1.5389	2.4424	1.1049	2.6997	1.0937	3.2874	2.1726	3.1765	2.1917	3.2171
C4	1.4630	2.0743	2.3176		2.4424	1.5389	2.6997	1.1049	3.2874	1.0937	3.1765	2.1726	3.2171	2.1917
C5	2.3496	3.2691	1.5389	2.4424		1.5521	2.1757	2.9660	2.2118	3.3658	1.0928	2.1888	1.0933	2.2158
C6	2.3496	3.2691	2.4424	1.5389	1.5521		2.9660	2.1757	3.3658	2.2118	2.1888	1.0928	2.2158	1.0933
H7	2.1378	2.4050	1.1049	2.6997	2.1757	2.9660		2.6182	1.7785	3.7444	3.0295	3.9044	2.3692	3.4466
H8	2.1378	2.4050	2.6997	1.1049	2.9660	2.1757	2.6182		3.7444	1.7785	3.9044	3.0295	3.4466	2.3692
H9	2.1178	2.5217	1.0937	3.2874	2.2118	3.3658	1.7785	3.7444		4.1468	2.3953	3.9174	2.7834	4.2038
H10	2.1178	2.5217	3.2874	1.0937	3.3658	2.2118	3.7444	1.7785	4.1468		3.9174	2.3953	4.2038	2.7834
H11	2.8724	3.8232	2.1726	3.1765	1.0928	2.1888	3.0295	3.9044	2.3953	3.9174		2.3171	1.7639	2.9423
H12	2.8724	3.8232	3.1765	2.1726	2.1888	1.0928	3.9044	3.0295	3.9174	2.3953	2.3171		2.9423	1.7639
H13	3.2677	4.0855	2.1917	3.2171	1.0933	2.2158	2.3692	3.4466	2.7834	4.2038	1.7639	2.9423		2.3933
H14	3.2677	4.0855	3.2171	2.1917	2.2158	1.0933	3.4466	2.3692	4.2038	2.7834	2.9423	1.7639	2.3933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.987	N1	C3	H7	111.958
N1	C3	H9	111.024	N1	C4	C6	102.987
N1	C4	H8	111.958	N1	C4	H10	111.024
H2	N1	C3	112.401	H2	N1	C4	112.401
C3	N1	C4	104.752	C3	C5	C6	104.401
C3	C5	H11	110.132	C3	C5	H13	111.626
C4	C6	C5	104.401	C4	C6	H12	110.132
C4	C6	H14	111.626	C5	C3	H7	109.673
C5	C3	H9	113.231	C5	C6	H12	110.488
C5	C6	H14	112.626	C6	C4	H8	109.673
C6	C4	H10	113.231	C6	C5	H11	110.488
C6	C5	H13	112.626	H7	C3	H9	107.984
H8	C4	H10	107.984	H11	C5	H13	107.584
H12	C6	H14	107.584

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.405
2	H	0.294
3	C	-0.271
4	C	-0.271
5	C	-0.269
6	C	-0.269
7	H	0.130
8	H	0.130
9	H	0.149
10	H	0.149
11	H	0.163
12	H	0.163
13	H	0.153
14	H	0.153

	x	y	z	Total
	-1.081	-0.199	0.000	1.099
CHELPG
AIM
ESP

	x	y	z
x	7.337	-0.087	0.000
y	-0.087	7.804	0.000
z	0.000	0.000	8.249

<r²>	109.153
(<r²>)^1/2	10.448

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)