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	hartrees
Energy at 0K	-212.518549
Energy at 298.15K	-212.529989
HF Energy	-212.518549
Nuclear repulsion energy	189.706668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3415	0.66
2	A'	3067	3023	69.32
3	A'	3028	2984	15.07
4	A'	3015	2971	49.20
5	A'	2862	2821	179.83
6	A'	1505	1484	0.57
7	A'	1480	1459	4.46
8	A'	1364	1345	1.37
9	A'	1290	1271	1.24
10	A'	1218	1200	1.19
11	A'	1201	1184	5.85
12	A'	1044	1029	0.88
13	A'	987	973	4.70
14	A'	919	906	3.05
15	A'	880	867	2.63
16	A'	853	841	54.66
17	A'	750	739	34.24
18	A'	571	563	53.66
19	A'	300	296	4.94
20	A"	3046	3002	0.55
21	A"	3020	2977	104.76
22	A"	3008	2964	7.91
23	A"	2858	2817	57.60
24	A"	1486	1464	0.74
25	A"	1461	1440	0.66
26	A"	1406	1386	5.44
27	A"	1298	1280	3.72
28	A"	1275	1257	17.47
29	A"	1223	1205	5.16
30	A"	1175	1158	0.04
31	A"	1105	1089	8.83
32	A"	1075	1060	9.53
33	A"	909	896	0.23
34	A"	858	845	3.80
35	A"	627	618	1.00
36	A"	75	74	0.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.534	-1.102	0.000
H2	0.414	-2.111	0.000
C3	-0.102	-0.469	1.162
C4	-0.102	-0.469	-1.162
C5	-0.102	1.025	0.778
C6	-0.102	1.025	-0.778
H7	-1.144	-0.812	1.317
H8	-1.144	-0.812	-1.317
H9	0.462	-0.677	2.078
H10	0.462	-0.677	-2.078
H11	0.798	1.516	1.160
H12	0.798	1.516	-1.160
H13	-0.968	1.546	1.199
H14	-0.968	1.546	-1.199

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0165	1.4687	1.4687	2.3530	2.3530	2.1534	2.1534	2.1221	2.1221	2.8756	2.8756	3.2724	3.2724
H2	1.0165		2.0775	2.0775	3.2727	3.2727	2.4189	2.4189	2.5255	2.5255	3.8276	3.8276	4.0898	4.0898
C3	1.4687	2.0775		2.3243	1.5422	2.4489	1.1084	2.7113	1.0956	3.2953	2.1792	3.1845	2.1934	3.2224
C4	1.4687	2.0775	2.3243		2.4489	1.5422	2.7113	1.1084	3.2953	1.0956	3.1845	2.1792	3.2224	2.1934
C5	2.3530	3.2727	1.5422	2.4489		1.5570	2.1802	2.9757	2.2143	3.3724	1.0942	2.1931	1.0944	2.2205
C6	2.3530	3.2727	2.4489	1.5422	1.5570		2.9757	2.1802	3.3724	2.2143	2.1931	1.0942	2.2205	1.0944
H7	2.1534	2.4189	1.1084	2.7113	2.1802	2.9757		2.6342	1.7830	3.7584	3.0364	3.9155	2.3684	3.4533
H8	2.1534	2.4189	2.7113	1.1084	2.9757	2.1802	2.6342		3.7584	1.7830	3.9155	3.0364	3.4533	2.3684
H9	2.1221	2.5255	1.0956	3.2953	2.2143	3.3724	1.7830	3.7584		4.1556	2.4005	3.9247	2.7857	4.2099
H10	2.1221	2.5255	3.2953	1.0956	3.3724	2.2143	3.7584	1.7830	4.1556		3.9247	2.4005	4.2099	2.7857
H11	2.8756	3.8276	2.1792	3.1845	1.0942	2.1931	3.0364	3.9155	2.4005	3.9247		2.3200	1.7668	2.9469
H12	2.8756	3.8276	3.1845	2.1792	2.1931	1.0942	3.9155	3.0364	3.9247	2.4005	2.3200		2.9469	1.7668
H13	3.2724	4.0898	2.1934	3.2224	1.0944	2.2205	2.3684	3.4533	2.7857	4.2099	1.7668	2.9469		2.3976
H14	3.2724	4.0898	3.2224	2.1934	2.2205	1.0944	3.4533	2.3684	4.2099	2.7857	2.9469	1.7668	2.3976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.764	N1	C3	H7	112.606
N1	C3	H9	110.856	N1	C4	C6	102.764
N1	C4	H8	112.606	N1	C4	H10	110.856
H2	N1	C3	112.147	H2	N1	C4	112.147
C3	N1	C4	104.607	C3	C5	C6	104.405
C3	C5	H11	110.339	C3	C5	H13	111.456
C4	C6	C5	104.405	C4	C6	H12	110.339
C4	C6	H14	111.456	C5	C3	H7	109.586
C5	C3	H9	113.070	C5	C6	H12	110.408
C5	C6	H14	112.586	C6	C4	H8	109.586
C6	C4	H10	113.070	C6	C5	H11	110.408
C6	C5	H13	112.586	H7	C3	H9	107.986
H8	C4	H10	107.986	H11	C5	H13	107.666
H12	C6	H14	107.666

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B97D3/TZVP

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	-0.284
2	H	0.195
3	C	-0.166
4	C	-0.166
5	C	-0.189
6	C	-0.189
7	H	0.082
8	H	0.082
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.099
14	H	0.099

	x	y	z	Total
	-0.923	-0.228	0.000	0.951
CHELPG
AIM
ESP

	x	y	z
x	7.458	-0.072	0.000
y	-0.072	8.307	0.000
z	0.000	0.000	8.809

<r²>	109.824
(<r²>)^1/2	10.480

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)