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	hartrees
Energy at 0K	-212.493071
Energy at 298.15K	-212.504635
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3425	0.30
2	A'	3157	3024	55.21
3	A'	3117	2986	7.18
4	A'	3102	2971	45.12
5	A'	2963	2838	148.22
6	A'	1517	1453	0.60
7	A'	1490	1428	6.21
8	A'	1384	1326	1.26
9	A'	1315	1260	1.59
10	A'	1247	1195	1.57
11	A'	1222	1170	6.24
12	A'	1083	1038	0.28
13	A'	1010	967	1.43
14	A'	962	922	8.45
15	A'	927	888	0.97
16	A'	883	846	55.37
17	A'	769	737	24.14
18	A'	573	549	45.21
19	A'	296	284	3.40
20	A"	3137	3005	0.89
21	A"	3113	2982	75.63
22	A"	3092	2962	15.79
23	A"	2961	2836	49.62
24	A"	1499	1436	0.18
25	A"	1472	1410	0.61
26	A"	1434	1374	10.31
27	A"	1321	1265	13.82
28	A"	1294	1240	8.60
29	A"	1243	1190	5.38
30	A"	1201	1150	1.08
31	A"	1150	1102	10.72
32	A"	1105	1059	0.00
33	A"	954	914	0.30
34	A"	873	836	2.22
35	A"	633	607	0.68
36	A"	91	87	0.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.536	-1.088	0.000
H2	0.433	-2.096	0.000
C3	-0.103	-0.466	1.151
C4	-0.103	-0.466	-1.151
C5	-0.103	1.017	0.772
C6	-0.103	1.017	-0.772
H7	-1.142	-0.815	1.295
H8	-1.142	-0.815	-1.295
H9	0.455	-0.676	2.070
H10	0.455	-0.676	-2.070
H11	0.797	1.506	1.156
H12	0.797	1.506	-1.156
H13	-0.967	1.540	1.192
H14	-0.967	1.540	-1.192

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0131	1.4557	1.4557	2.3309	2.3309	2.1374	2.1374	2.1122	2.1122	2.8523	2.8523	3.2533	3.2533
H2	1.0131		2.0660	2.0660	3.2514	3.2514	2.4084	2.4084	2.5103	2.5103	3.8006	3.8006	4.0741	4.0741
C3	1.4557	2.0660		2.3018	1.5304	2.4280	1.1063	2.6810	1.0953	3.2755	2.1676	3.1658	2.1844	3.2027
C4	1.4557	2.0660	2.3018		2.4280	1.5304	2.6810	1.1063	3.2755	1.0953	3.1658	2.1676	3.2027	2.1844
C5	2.3309	3.2514	1.5304	2.4280		1.5436	2.1705	2.9514	2.2049	3.3544	1.0939	2.1833	1.0942	2.2082
C6	2.3309	3.2514	2.4280	1.5304	1.5436		2.9514	2.1705	3.3544	2.2049	2.1833	1.0939	2.2082	1.0942
H7	2.1374	2.4084	1.1063	2.6810	2.1705	2.9514		2.5909	1.7805	3.7278	3.0280	3.8937	2.3636	3.4295
H8	2.1374	2.4084	2.6810	1.1063	2.9514	2.1705	2.5909		3.7278	1.7805	3.8937	3.0280	3.4295	2.3636
H9	2.1122	2.5103	1.0953	3.2755	2.2049	3.3544	1.7805	3.7278		4.1401	2.3903	3.9102	2.7754	4.1916
H10	2.1122	2.5103	3.2755	1.0953	3.3544	2.2049	3.7278	1.7805	4.1401		3.9102	2.3903	4.1916	2.7754
H11	2.8523	3.8006	2.1676	3.1658	1.0939	2.1833	3.0280	3.8937	2.3903	3.9102		2.3130	1.7648	2.9372
H12	2.8523	3.8006	3.1658	2.1676	2.1833	1.0939	3.8937	3.0280	3.9102	2.3903	2.3130		2.9372	1.7648
H13	3.2533	4.0741	2.1844	3.2027	1.0942	2.2082	2.3636	3.4295	2.7754	4.1916	1.7648	2.9372		2.3832
H14	3.2533	4.0741	3.2027	2.1844	2.2082	1.0942	3.4295	2.3636	4.1916	2.7754	2.9372	1.7648	2.3832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.603	N1	C3	H7	112.366
N1	C3	H9	111.001	N1	C4	C6	102.603
N1	C4	H8	112.366	N1	C4	H10	111.001
H2	N1	C3	112.378	H2	N1	C4	112.378
C3	N1	C4	104.488	C3	C5	C6	104.342
C3	C5	H11	110.262	C3	C5	H13	111.591
C4	C6	C5	104.342	C4	C6	H12	110.262
C4	C6	H14	111.591	C5	C3	H7	109.766
C5	C3	H9	113.185	C5	C6	H12	110.589
C5	C6	H14	112.561	C6	C4	H8	109.766
C6	C4	H10	113.185	C6	C5	H11	110.589
C6	C5	H13	112.561	H7	C3	H9	107.943
H8	C4	H10	107.943	H11	C5	H13	107.522
H12	C6	H14	107.522

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B1B95/aug-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	-0.362
2	H	-0.108
3	C	1.012
4	C	1.012
5	C	0.651
6	C	0.651
7	H	-0.386
8	H	-0.386
9	H	-0.392
10	H	-0.392
11	H	-0.347
12	H	-0.347
13	H	-0.304
14	H	-0.304

	x	y	z	Total
	-0.916	-0.244	0.000	0.948
CHELPG
AIM
ESP

	x	y	z
x	7.808	-0.142	0.000
y	-0.142	8.594	0.000
z	0.000	0.000	9.007

<r²>	108.491
(<r²>)^1/2	10.416

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)