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	hartrees
Energy at 0K	-211.351153
Energy at 298.15K	-211.362542
Nuclear repulsion energy	188.785248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3330	1.06
2	A'	3162	3039	42.39
3	A'	3114	2994	10.16
4	A'	3100	2980	34.06
5	A'	2950	2835	131.67
6	A'	1577	1516	2.31
7	A'	1548	1488	7.28
8	A'	1411	1356	0.07
9	A'	1345	1293	4.75
10	A'	1249	1201	3.86
11	A'	1247	1199	1.09
12	A'	1080	1038	1.09
13	A'	1024	984	6.28
14	A'	943	906	1.06
15	A'	895	861	1.35
16	A'	842	809	30.81
17	A'	736	707	46.99
18	A'	550	529	98.93
19	A'	285	273	4.64
20	A"	3139	3018	0.44
21	A"	3106	2985	63.66
22	A"	3092	2972	6.12
23	A"	2943	2829	46.10
24	A"	1557	1497	0.56
25	A"	1528	1469	1.98
26	A"	1458	1401	4.85
27	A"	1361	1308	0.08
28	A"	1334	1282	20.52
29	A"	1278	1228	10.63
30	A"	1213	1166	0.01
31	A"	1129	1085	9.38
32	A"	1108	1065	6.78
33	A"	929	892	0.71
34	A"	888	854	3.27
35	A"	648	623	1.11
36	A"	30	29	0.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.542	-1.100	0.000
H2	0.494	-2.122	0.000
C3	-0.107	-0.473	1.174
C4	-0.107	-0.473	-1.174
C5	-0.107	1.028	0.783
C6	-0.107	1.028	-0.783
H7	-1.151	-0.809	1.327
H8	-1.151	-0.809	-1.327
H9	0.467	-0.669	2.086
H10	0.467	-0.669	-2.086
H11	0.802	1.510	1.156
H12	0.802	1.510	-1.156
H13	-0.978	1.547	1.195
H14	-0.978	1.547	-1.195

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0237	1.4806	1.4806	2.3586	2.3586	2.1704	2.1704	2.1310	2.1310	2.8657	2.8657	3.2773	3.2773
H2	1.0237		2.1118	2.1118	3.3017	3.3017	2.4883	2.4883	2.5421	2.5421	3.8237	3.8237	4.1299	4.1299
C3	1.4806	2.1118		2.3486	1.5518	2.4671	1.1071	2.7315	1.0945	3.3158	2.1812	3.1917	2.1997	3.2331
C4	1.4806	2.1118	2.3486		2.4671	1.5518	2.7315	1.1071	3.3158	1.0945	3.1917	2.1812	3.2331	2.1997
C5	2.3586	3.3017	1.5518	2.4671		1.5663	2.1824	2.9868	2.2152	3.3824	1.0936	2.1947	1.0940	2.2228
C6	2.3586	3.3017	2.4671	1.5518	1.5663		2.9868	2.1824	3.3824	2.2152	2.1947	1.0936	2.2228	1.0940
H7	2.1704	2.4883	1.1071	2.7315	2.1824	2.9868		2.6549	1.7916	3.7795	3.0362	3.9186	2.3660	3.4560
H8	2.1704	2.4883	2.7315	1.1071	2.9868	2.1824	2.6549		3.7795	1.7916	3.9186	3.0362	3.4560	2.3660
H9	2.1310	2.5421	1.0945	3.3158	2.2152	3.3824	1.7916	3.7795		4.1714	2.3925	3.9201	2.7909	4.2143
H10	2.1310	2.5421	3.3158	1.0945	3.3824	2.2152	3.7795	1.7916	4.1714		3.9201	2.3925	4.2143	2.7909
H11	2.8657	3.8237	2.1812	3.1917	1.0936	2.1947	3.0362	3.9186	2.3925	3.9201		2.3116	1.7802	2.9487
H12	2.8657	3.8237	3.1917	2.1812	2.1947	1.0936	3.9186	3.0362	3.9201	2.3925	2.3116		2.9487	1.7802
H13	3.2773	4.1299	2.1997	3.2331	1.0940	2.2228	2.3660	3.4560	2.7909	4.2143	1.7802	2.9487		2.3904
H14	3.2773	4.1299	3.2331	2.1997	2.2228	1.0940	3.4560	2.3660	4.2143	2.7909	2.9487	1.7802	2.3904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.093	N1	C3	H7	113.226
N1	C3	H9	110.799	N1	C4	C6	102.093
N1	C4	H8	113.226	N1	C4	H10	110.799
H2	N1	C3	113.722	H2	N1	C4	113.722
C3	N1	C4	104.953	C3	C5	C6	104.600
C3	C5	H11	109.877	C3	C5	H13	111.314
C4	C6	C5	104.600	C4	C6	H12	109.877
C4	C6	H14	111.314	C5	C3	H7	109.188
C5	C3	H9	112.527	C5	C6	H12	109.925
C5	C6	H14	112.126	C6	C4	H8	109.188
C6	C4	H10	112.527	C6	C5	H11	109.925
C6	C5	H13	112.126	H7	C3	H9	108.930
H8	C4	H10	108.930	H11	C5	H13	108.936
H12	C6	H14	108.936

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3PW91/3-21G

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	-0.578
2	H	0.283
3	C	-0.267
4	C	-0.267
5	C	-0.422
6	C	-0.422
7	H	0.182
8	H	0.182
9	H	0.218
10	H	0.218
11	H	0.228
12	H	0.228
13	H	0.210
14	H	0.210

	x	y	z	Total
	-0.944	-0.318	0.000	0.997
CHELPG
AIM
ESP

<r²>	110.135
(<r²>)^1/2	10.495

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)