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	hartrees
Energy at 0K	-212.522403
Energy at 298.15K	-212.533838
HF Energy	-212.522403
Nuclear repulsion energy	189.862996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3462	3413	0.72
2	A'	3063	3020	70.54
3	A'	3024	2981	21.58
4	A'	3010	2968	42.45
5	A'	2862	2822	172.48
6	A'	1502	1481	0.65
7	A'	1477	1456	3.67
8	A'	1365	1346	1.86
9	A'	1288	1270	0.90
10	A'	1216	1199	1.48
11	A'	1200	1183	5.58
12	A'	1045	1030	0.81
13	A'	987	973	3.58
14	A'	920	907	2.71
15	A'	881	868	1.74
16	A'	853	841	49.55
17	A'	749	739	30.44
18	A'	568	560	48.02
19	A'	295	290	3.87
20	A"	3041	2999	0.24
21	A"	3015	2973	111.63
22	A"	3004	2962	1.86
23	A"	2857	2817	55.98
24	A"	1483	1462	0.94
25	A"	1460	1439	0.64
26	A"	1408	1388	4.88
27	A"	1300	1282	2.30
28	A"	1278	1260	16.07
29	A"	1222	1205	6.34
30	A"	1176	1159	0.09
31	A"	1104	1089	10.20
32	A"	1076	1061	8.61
33	A"	910	897	0.13
34	A"	856	844	3.59
35	A"	628	619	0.89
36	A"	74	73	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.533	-1.102	0.000
H2	0.401	-2.109	0.000
C3	-0.102	-0.468	1.161
C4	-0.102	-0.468	-1.161
C5	-0.102	1.024	0.778
C6	-0.102	1.024	-0.778
H7	-1.142	-0.811	1.319
H8	-1.142	-0.811	-1.319
H9	0.463	-0.676	2.076
H10	0.463	-0.676	-2.076
H11	0.797	1.515	1.160
H12	0.797	1.515	-1.160
H13	-0.967	1.546	1.196
H14	-0.967	1.546	-1.196

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0154	1.4677	1.4677	2.3519	2.3519	2.1522	2.1522	2.1200	2.1200	2.8754	2.8754	3.2698	3.2698
H2	1.0154		2.0726	2.0726	3.2678	3.2678	2.4100	2.4100	2.5230	2.5230	3.8263	3.8263	4.0817	4.0817
C3	1.4677	2.0726		2.3226	1.5409	2.4469	1.1071	2.7119	1.0947	3.2924	2.1775	3.1826	2.1917	3.2188
C4	1.4677	2.0726	2.3226		2.4469	1.5409	2.7119	1.1071	3.2924	1.0947	3.1826	2.1775	3.2188	2.1917
C5	2.3519	3.2678	1.5409	2.4469		1.5555	2.1785	2.9750	2.2126	3.3694	1.0931	2.1916	1.0932	2.2174
C6	2.3519	3.2678	2.4469	1.5409	1.5555		2.9750	2.1785	3.3694	2.2126	2.1916	1.0931	2.2174	1.0932
H7	2.1522	2.4100	1.1071	2.7119	2.1785	2.9750		2.6386	1.7799	3.7578	3.0332	3.9141	2.3665	3.4516
H8	2.1522	2.4100	2.7119	1.1071	2.9750	2.1785	2.6386		3.7578	1.7799	3.9141	3.0332	3.4516	2.3665
H9	2.1200	2.5230	1.0947	3.2924	2.2126	3.3694	1.7799	3.7578		4.1511	2.3986	3.9220	2.7846	4.2055
H10	2.1200	2.5230	3.2924	1.0947	3.3694	2.2126	3.7578	1.7799	4.1511		3.9220	2.3986	4.2055	2.7846
H11	2.8754	3.8263	2.1775	3.1826	1.0931	2.1916	3.0332	3.9141	2.3986	3.9220		2.3196	1.7645	2.9433
H12	2.8754	3.8263	3.1826	2.1775	2.1916	1.0931	3.9141	3.0332	3.9220	2.3986	2.3196		2.9433	1.7645
H13	3.2698	4.0817	2.1917	3.2188	1.0932	2.2174	2.3665	3.4516	2.7846	4.2055	1.7645	2.9433		2.3926
H14	3.2698	4.0817	3.2188	2.1917	2.2174	1.0932	3.4516	2.3665	4.2055	2.7846	2.9433	1.7645	2.3926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.850	N1	C3	H7	112.457
N1	C3	H9	111.027	N1	C4	C6	102.850
N1	C4	H8	112.457	N1	C4	H10	111.027
H2	N1	C3	112.067	H2	N1	C4	112.067
C3	N1	C4	104.632	C3	C5	C6	104.440
C3	C5	H11	110.216	C3	C5	H13	111.631
C4	C6	C5	104.440	C4	C6	H12	110.216
C4	C6	H14	111.631	C5	C3	H7	109.525
C5	C3	H9	113.216	C5	C6	H12	110.456
C5	C6	H14	112.610	C6	C4	H8	109.525
C6	C4	H10	113.216	C6	C5	H11	110.456
C6	C5	H13	112.610	H7	C3	H9	107.802
H8	C4	H10	107.802	H11	C5	H13	107.512
H12	C6	H14	107.512

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B97D3/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	-0.197
2	H	0.097
3	C	-0.053
4	C	-0.053
5	C	-0.131
6	C	-0.131
7	H	0.035
8	H	0.035
9	H	0.062
10	H	0.062
11	H	0.070
12	H	0.070
13	H	0.068
14	H	0.068

	x	y	z	Total
	-0.798	-0.242	0.000	0.833
CHELPG
AIM
ESP

	x	y	z
x	7.422	-0.097	0.000
y	-0.097	8.412	0.000
z	0.000	0.000	8.881

<r²>	109.634
(<r²>)^1/2	10.471

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)