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	hartrees
Energy at 0K	-212.604659
Energy at 298.15K	-212.616147
Nuclear repulsion energy	189.633224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3410	0.18
2	A'	3119	3003	64.20
3	A'	3084	2969	7.41
4	A'	3070	2955	49.99
5	A'	2929	2820	172.20
6	A'	1533	1476	0.39
7	A'	1510	1454	4.89
8	A'	1394	1342	2.37
9	A'	1318	1269	1.53
10	A'	1246	1200	1.45
11	A'	1223	1178	6.51
12	A'	1065	1025	0.50
13	A'	1000	962	3.31
14	A'	941	906	7.74
15	A'	898	864	2.07
16	A'	867	834	61.24
17	A'	766	737	34.15
18	A'	579	557	57.32
19	A'	291	280	4.43
20	A"	3099	2983	1.82
21	A"	3079	2964	82.40
22	A"	3061	2947	17.15
23	A"	2924	2815	54.96
24	A"	1516	1459	0.70
25	A"	1492	1436	0.73
26	A"	1437	1384	8.60
27	A"	1328	1278	4.16
28	A"	1309	1260	20.16
29	A"	1247	1200	5.10
30	A"	1202	1157	0.34
31	A"	1134	1092	11.12
32	A"	1106	1065	4.01
33	A"	930	895	0.25
34	A"	872	840	3.20
35	A"	636	612	0.92
36	A"	80	77	0.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.523	-1.105	0.000
H2	0.417	-2.116	0.000
C3	-0.100	-0.468	1.165
C4	-0.100	-0.468	-1.165
C5	-0.100	1.026	0.779
C6	-0.100	1.026	-0.779
H7	-1.139	-0.812	1.329
H8	-1.139	-0.812	-1.329
H9	0.471	-0.678	2.075
H10	0.471	-0.678	-2.075
H11	0.799	1.518	1.162
H12	0.799	1.518	-1.162
H13	-0.965	1.549	1.199
H14	-0.965	1.549	-1.199

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0162	1.4668	1.4668	2.3537	2.3537	2.1487	2.1487	2.1191	2.1191	2.8823	2.8823	3.2708	3.2708
H2	1.0162		2.0829	2.0829	3.2785	3.2785	2.4266	2.4266	2.5250	2.5250	3.8342	3.8342	4.0962	4.0962
C3	1.4668	2.0829		2.3300	1.5439	2.4525	1.1065	2.7236	1.0947	3.2966	2.1806	3.1888	2.1954	3.2257
C4	1.4668	2.0829	2.3300		2.4525	1.5439	2.7236	1.1065	3.2966	1.0947	3.1888	2.1806	3.2257	2.1954
C5	2.3537	3.2785	1.5439	2.4525		1.5585	2.1821	2.9840	2.2160	3.3731	1.0938	2.1948	1.0941	2.2211
C6	2.3537	3.2785	2.4525	1.5439	1.5585		2.9840	2.1821	3.3731	2.2160	2.1948	1.0938	2.2211	1.0941
H7	2.1487	2.4266	1.1065	2.7236	2.1821	2.9840		2.6583	1.7798	3.7682	3.0355	3.9230	2.3710	3.4633
H8	2.1487	2.4266	2.7236	1.1065	2.9840	2.1821	2.6583		3.7682	1.7798	3.9230	3.0355	3.4633	2.3710
H9	2.1191	2.5250	1.0947	3.2966	2.2160	3.3731	1.7798	3.7682		4.1498	2.4010	3.9250	2.7912	4.2118
H10	2.1191	2.5250	3.2966	1.0947	3.3731	2.2160	3.7682	1.7798	4.1498		3.9250	2.4010	4.2118	2.7912
H11	2.8823	3.8342	2.1806	3.1888	1.0938	2.1948	3.0355	3.9230	2.4010	3.9250		2.3233	1.7647	2.9468
H12	2.8823	3.8342	3.1888	2.1806	2.1948	1.0938	3.9230	3.0355	3.9250	2.4010	2.3233		2.9468	1.7647
H13	3.2708	4.0962	2.1954	3.2257	1.0941	2.2211	2.3710	3.4633	2.7912	4.2118	1.7647	2.9468		2.3973
H14	3.2708	4.0962	3.2257	2.1954	2.2211	1.0941	3.4633	2.3710	4.2118	2.7912	2.9468	1.7647	2.3973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.820	N1	C3	H7	112.472
N1	C3	H9	110.799	N1	C4	C6	102.820
N1	C4	H8	112.472	N1	C4	H10	110.799
H2	N1	C3	112.781	H2	N1	C4	112.781
C3	N1	C4	105.164	C3	C5	C6	104.470
C3	C5	H11	110.361	C3	C5	H13	111.514
C4	C6	C5	104.470	C4	C6	H12	110.361
C4	C6	H14	111.514	C5	C3	H7	109.733
C5	C3	H9	113.145	C5	C6	H12	110.462
C5	C6	H14	112.542	C6	C4	H8	109.733
C6	C4	H10	113.145	C6	C5	H11	110.462
C6	C5	H13	112.542	H7	C3	H9	107.904
H8	C4	H10	107.904	H11	C5	H13	107.519
H12	C6	H14	107.519

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.387
2	H	0.282
3	C	-0.267
4	C	-0.267
5	C	-0.224
6	C	-0.224
7	H	0.122
8	H	0.122
9	H	0.134
10	H	0.134
11	H	0.150
12	H	0.150
13	H	0.139
14	H	0.139

	x	y	z	Total
	-1.019	-0.194	0.000	1.038
CHELPG
AIM
ESP

	x	y	z
x	7.504	-0.121	-0.000
y	-0.121	8.030	-0.000
z	-0.000	-0.000	8.519

<r²>	110.174
(<r²>)^1/2	10.496

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)