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	hartrees
Energy at 0K	-211.224090
Energy at 298.15K	-211.235842
HF Energy	-211.224090
Nuclear repulsion energy	191.340684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3408	1.23
2	A'	3237	2928	98.17
3	A'	3210	2904	7.53
4	A'	3194	2889	58.68
5	A'	3082	2788	151.78
6	A'	1658	1500	0.60
7	A'	1630	1474	3.90
8	A'	1527	1382	2.75
9	A'	1437	1300	1.64
10	A'	1363	1233	2.56
11	A'	1332	1205	8.60
12	A'	1142	1033	0.51
13	A'	1068	966	3.05
14	A'	1008	912	13.42
15	A'	957	865	11.61
16	A'	940	850	42.41
17	A'	827	748	22.52
18	A'	622	562	45.03
19	A'	302	273	3.65
20	A"	3214	2907	28.21
21	A"	3200	2895	92.27
22	A"	3181	2877	16.33
23	A"	3076	2783	41.72
24	A"	1641	1484	1.38
25	A"	1609	1455	0.41
26	A"	1577	1426	11.81
27	A"	1451	1313	4.68
28	A"	1433	1296	22.63
29	A"	1359	1229	4.05
30	A"	1315	1189	0.29
31	A"	1234	1116	12.37
32	A"	1194	1080	5.21
33	A"	991	897	0.01
34	A"	935	846	2.61
35	A"	685	619	1.06
36	A"	75	68	0.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.506	-1.102	0.000
H2	0.394	-2.093	0.000
C3	-0.097	-0.464	1.156
C4	-0.097	-0.464	-1.156
C5	-0.097	1.020	0.774
C6	-0.097	1.020	-0.774
H7	-1.120	-0.806	1.327
H8	-1.120	-0.806	-1.327
H9	0.473	-0.669	2.054
H10	0.473	-0.669	-2.054
H11	0.793	1.505	1.151
H12	0.793	1.505	-1.151
H13	-0.950	1.540	1.189
H14	-0.950	1.540	-1.189

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		0.9966	1.4517	1.4517	2.3382	2.3382	2.1193	2.1193	2.0992	2.0992	2.8647	2.8647	3.2426	3.2426
H2	0.9966		2.0566	2.0566	3.2449	3.2449	2.3893	2.3893	2.5003	2.5003	3.7985	3.7985	4.0516	4.0516
C3	1.4517	2.0566		2.3128	1.5331	2.4351	1.0918	2.7072	1.0821	3.2665	2.1616	3.1615	2.1785	3.2008
C4	1.4517	2.0566	2.3128		2.4351	1.5331	2.7072	1.0918	3.2665	1.0821	3.1615	2.1616	3.2008	2.1785
C5	2.3382	3.2449	1.5331	2.4351		1.5476	2.1648	2.9653	2.1941	3.3422	1.0816	2.1752	1.0820	2.2023
C6	2.3382	3.2449	2.4351	1.5331	1.5476		2.9653	2.1648	3.3422	2.1941	2.1752	1.0816	2.2023	1.0820
H7	2.1193	2.3893	1.0918	2.7072	2.1648	2.9653		2.6534	1.7558	3.7392	3.0054	3.8909	2.3556	3.4435
H8	2.1193	2.3893	2.7072	1.0918	2.9653	2.1648	2.6534		3.7392	1.7558	3.8909	3.0054	3.4435	2.3556
H9	2.0992	2.5003	1.0821	3.2665	2.1941	3.3422	1.7558	3.7392		4.1072	2.3757	3.8854	2.7657	4.1730
H10	2.0992	2.5003	3.2665	1.0821	3.3422	2.1941	3.7392	1.7558	4.1072		3.8854	2.3757	4.1730	2.7657
H11	2.8647	3.7985	2.1616	3.1615	1.0816	2.1752	3.0054	3.8909	2.3757	3.8854		2.3014	1.7445	2.9181
H12	2.8647	3.7985	3.1615	2.1616	2.1752	1.0816	3.8909	3.0054	3.8854	2.3757	2.3014		2.9181	1.7445
H13	3.2426	4.0516	2.1785	3.2008	1.0820	2.2023	2.3556	3.4435	2.7657	4.1730	1.7445	2.9181		2.3776
H14	3.2426	4.0516	3.2008	2.1785	2.2023	1.0820	3.4435	2.3556	4.1730	2.7657	2.9181	1.7445	2.3776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	103.102	N1	C3	H7	112.083
N1	C3	H9	111.045	N1	C4	C6	103.102
N1	C4	H8	112.083	N1	C4	H10	111.045
H2	N1	C3	112.960	H2	N1	C4	112.960
C3	N1	C4	105.608	C3	C5	C6	104.451
C3	C5	H11	110.328	C3	C5	H13	111.667
C4	C6	C5	104.451	C4	C6	H12	110.328
C4	C6	H14	111.667	C5	C3	H7	109.979
C5	C3	H9	112.929	C5	C6	H12	110.393
C5	C6	H14	112.555	C6	C4	H8	109.979
C6	C4	H10	112.929	C6	C5	H11	110.393
C6	C5	H13	112.555	H7	C3	H9	107.743
H8	C4	H10	107.743	H11	C5	H13	107.474
H12	C6	H14	107.474

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: HF/daug-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	-0.542
2	H	0.120
3	C	-0.805
4	C	-0.805
5	C	-0.613
6	C	-0.613
7	H	0.535
8	H	0.535
9	H	0.470
10	H	0.470
11	H	0.290
12	H	0.290
13	H	0.333
14	H	0.333

	x	y	z	Total
	-1.019	-0.198	0.000	1.038
CHELPG
AIM
ESP

	x	y	z
x	7.088	-0.110	0.000
y	-0.110	7.929	0.000
z	0.000	0.000	8.276

<r²>	108.470
(<r²>)^1/2	10.415

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)