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	hartrees
Energy at 0K	-212.520163
Energy at 298.15K	-212.531692
Nuclear repulsion energy	190.253982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3404	0.61
2	A'	3132	3023	50.87
3	A'	3088	2980	15.00
4	A'	3074	2966	38.63
5	A'	2924	2822	153.83
6	A'	1505	1453	0.84
7	A'	1475	1423	5.40
8	A'	1388	1340	2.55
9	A'	1307	1261	0.99
10	A'	1242	1198	1.61
11	A'	1217	1174	7.14
12	A'	1077	1039	0.31
13	A'	1011	975	0.69
14	A'	956	923	7.80
15	A'	920	888	3.29
16	A'	888	857	61.76
17	A'	763	736	21.68
18	A'	579	559	43.29
19	A'	303	293	3.74
20	A"	3113	3004	0.01
21	A"	3080	2973	86.63
22	A"	3066	2959	6.27
23	A"	2920	2817	48.39
24	A"	1484	1432	1.00
25	A"	1453	1402	0.48
26	A"	1432	1382	5.75
27	A"	1317	1270	13.10
28	A"	1295	1249	12.57
29	A"	1235	1192	5.87
30	A"	1196	1154	0.26
31	A"	1147	1107	12.43
32	A"	1104	1065	0.02
33	A"	946	913	0.22
34	A"	870	839	2.58
35	A"	637	614	0.55
36	A"	78	75	0.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.536	-1.092	0.000
H2	0.414	-2.105	0.000
C3	-0.102	-0.469	1.153
C4	-0.102	-0.469	-1.153
C5	-0.102	1.021	0.775
C6	-0.102	1.021	-0.775
H7	-1.149	-0.815	1.311
H8	-1.149	-0.815	-1.311
H9	0.458	-0.680	2.078
H10	0.458	-0.680	-2.078
H11	0.803	1.514	1.160
H12	0.803	1.514	-1.160
H13	-0.969	1.547	1.201
H14	-0.969	1.547	-1.201

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0196	1.4582	1.4582	2.3394	2.3394	2.1534	2.1534	2.1195	2.1195	2.8651	2.8651	3.2675	3.2675
H2	1.0196		2.0668	2.0668	3.2610	3.2610	2.4138	2.4138	2.5193	2.5193	3.8196	3.8196	4.0857	4.0857
C3	1.4582	2.0668		2.3065	1.5369	2.4365	1.1140	2.6999	1.1016	3.2859	2.1794	3.1783	2.1953	3.2186
C4	1.4582	2.0668	2.3065		2.4365	1.5369	2.6999	1.1140	3.2859	1.1016	3.1783	2.1794	3.2186	2.1953
C5	2.3394	3.2610	1.5369	2.4365		1.5497	2.1802	2.9693	2.2146	3.3680	1.1001	2.1922	1.1001	2.2208
C6	2.3394	3.2610	2.4365	1.5369	1.5497		2.9693	2.1802	3.3680	2.2146	2.1922	1.1001	2.2208	1.1001
H7	2.1534	2.4138	1.1140	2.6999	2.1802	2.9693		2.6224	1.7861	3.7532	3.0422	3.9166	2.3719	3.4532
H8	2.1534	2.4138	2.6999	1.1140	2.9693	2.1802	2.6224		3.7532	1.7861	3.9166	3.0422	3.4532	2.3719
H9	2.1195	2.5193	1.1016	3.2859	2.2146	3.3680	1.7861	3.7532		4.1551	2.4028	3.9262	2.7873	4.2129
H10	2.1195	2.5193	3.2859	1.1016	3.3680	2.2146	3.7532	1.7861	4.1551		3.9262	2.4028	4.2129	2.7873
H11	2.8651	3.8196	2.1794	3.1783	1.1001	2.1922	3.0422	3.9166	2.4028	3.9262		2.3203	1.7721	2.9519
H12	2.8651	3.8196	3.1783	2.1794	2.1922	1.1001	3.9166	3.0422	3.9262	2.4028	2.3203		2.9519	1.7721
H13	3.2675	4.0857	2.1953	3.2186	1.1001	2.2208	2.3719	3.4532	2.7873	4.2129	1.7721	2.9519		2.4018
H14	3.2675	4.0857	3.2186	2.1953	2.2208	1.1001	3.4532	2.3719	4.2129	2.7873	2.9519	1.7721	2.4018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.687	N1	C3	H7	113.012
N1	C3	H9	111.022	N1	C4	C6	102.687
N1	C4	H8	113.012	N1	C4	H10	111.022
H2	N1	C3	111.837	H2	N1	C4	111.837
C3	N1	C4	104.536	C3	C5	C6	104.254
C3	C5	H11	110.377	C3	C5	H13	111.644
C4	C6	C5	104.254	C4	C6	H12	110.377
C4	C6	H14	111.644	C5	C3	H7	109.628
C5	C3	H9	113.113	C5	C6	H12	110.505
C5	C6	H14	112.787	C6	C4	H8	109.628
C6	C4	H10	113.113	C6	C5	H11	110.505
C6	C5	H13	112.787	H7	C3	H9	107.450
H8	C4	H10	107.450	H11	C5	H13	107.309
H12	C6	H14	107.309

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3PW91/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	-0.243
2	H	0.087
3	C	0.025
4	C	0.025
5	C	-0.060
6	C	-0.060
7	H	0.013
8	H	0.013
9	H	0.028
10	H	0.028
11	H	0.042
12	H	0.042
13	H	0.030
14	H	0.030

	x	y	z	Total
	-0.755	-0.301	0.000	0.812
CHELPG
AIM
ESP

<r²>	108.936
(<r²>)^1/2	10.437

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)