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	hartrees
Energy at 0K	-209.900853
Energy at 298.15K	-209.912164
Nuclear repulsion energy	187.520341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3176	8.82
2	A'	3503	3093	2.01
3	A'	3441	3038	7.13
4	A'	3389	2992	1.82
5	A'	3302	2916	17.67
6	A'	1689	1491	0.68
7	A'	1672	1476	1.71
8	A'	1518	1340	3.41
9	A'	1442	1273	0.86
10	A'	1349	1192	2.21
11	A'	1295	1143	3.68
12	A'	1185	1046	1.56
13	A'	1103	974	6.80
14	A'	1035	914	2.11
15	A'	989	874	1.27
16	A'	940	830	25.92
17	A'	817	721	5.32
18	A'	589	520	28.96
19	A'	278	245	4.92
20	A"	3495	3086	0.01
21	A"	3438	3036	0.91
22	A"	3384	2988	1.39
23	A"	3302	2915	10.98
24	A"	1676	1480	1.72
25	A"	1660	1466	0.68
26	A"	1549	1368	0.24
27	A"	1448	1279	1.84
28	A"	1414	1248	10.40
29	A"	1349	1191	3.74
30	A"	1300	1147	0.01
31	A"	1206	1065	2.71
32	A"	1168	1031	1.66
33	A"	1026	906	0.57
34	A"	921	813	0.40
35	A"	669	591	0.36
36	A"	80	71	0.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.566	-1.132	0.000
H2	0.257	-2.145	0.000
C3	-0.104	-0.465	1.176
C4	-0.104	-0.465	-1.176
C5	-0.104	1.036	0.780
C6	-0.104	1.036	-0.780
H7	-1.145	-0.814	1.335
H8	-1.145	-0.814	-1.335
H9	0.468	-0.663	2.098
H10	0.468	-0.663	-2.098
H11	0.798	1.532	1.164
H12	0.798	1.532	-1.164
H13	-0.979	1.557	1.193
H14	-0.979	1.557	-1.193

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0582	1.5090	1.5090	2.3997	2.3997	2.1929	2.1929	2.1524	2.1524	2.9166	2.9166	3.3234	3.3234
H2	1.0582		2.0821	2.0821	3.2947	3.2947	2.3492	2.3492	2.5772	2.5772	3.8940	3.8940	4.0814	4.0814
C3	1.5090	2.0821		2.3520	1.5521	2.4656	1.1092	2.7401	1.1034	3.3299	2.1910	3.2058	2.2036	3.2354
C4	1.5090	2.0821	2.3520		2.4656	1.5521	2.7401	1.1092	3.3299	1.1034	3.2058	2.1910	3.2354	2.2036
C5	2.3997	3.2947	1.5521	2.4656		1.5604	2.1937	2.9962	2.2253	3.3913	1.0987	2.2001	1.0991	2.2207
C6	2.3997	3.2947	2.4656	1.5521	1.5604		2.9962	2.1937	3.3913	2.2253	2.2001	1.0987	2.2207	1.0991
H7	2.1929	2.3492	1.1092	2.7401	2.1937	2.9962		2.6691	1.7911	3.7960	3.0505	3.9396	2.3813	3.4698
H8	2.1929	2.3492	2.7401	1.1092	2.9962	2.1937	2.6691		3.7960	1.7911	3.9396	3.0505	3.4698	2.3813
H9	2.1524	2.5772	1.1034	3.3299	2.2253	3.3913	1.7911	3.7960		4.1967	2.4082	3.9461	2.8010	4.2261
H10	2.1524	2.5772	3.3299	1.1034	3.3913	2.2253	3.7960	1.7911	4.1967		3.9461	2.4082	4.2261	2.8010
H11	2.9166	3.8940	2.1910	3.2058	1.0987	2.2001	3.0505	3.9396	2.4082	3.9461		2.3286	1.7774	2.9522
H12	2.9166	3.8940	3.2058	2.1910	2.2001	1.0987	3.9396	3.0505	3.9461	2.4082	2.3286		2.9522	1.7774
H13	3.3234	4.0814	2.2036	3.2354	1.0991	2.2207	2.3813	3.4698	2.8010	4.2261	1.7774	2.9522		2.3862
H14	3.3234	4.0814	3.2354	2.2036	2.2207	1.0991	3.4698	2.3813	4.2261	2.8010	2.9522	1.7774	2.3862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	103.235	N1	C3	H7	112.880
N1	C3	H9	109.982	N1	C4	C6	103.235
N1	C4	H8	112.880	N1	C4	H10	109.982
H2	N1	C3	107.087	H2	N1	C4	107.087
C3	N1	C4	102.396	C3	C5	C6	104.774
C3	C5	H11	110.320	C3	C5	H13	111.290
C4	C6	C5	104.774	C4	C6	H12	110.320
C4	C6	H14	111.290	C5	C3	H7	109.918
C5	C3	H9	112.768	C5	C6	H12	110.462
C5	C6	H14	112.064	C6	C4	H8	109.918
C6	C4	H10	112.768	C6	C5	H11	110.462
C6	C5	H13	112.064	H7	C3	H9	108.092
H8	C4	H10	108.092	H11	C5	H13	107.943
H12	C6	H14	107.943

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B1B95/STO-3G

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	-0.305
2	H	0.154
3	C	-0.075
4	C	-0.075
5	C	-0.142
6	C	-0.142
7	H	0.060
8	H	0.060
9	H	0.078
10	H	0.078
11	H	0.079
12	H	0.079
13	H	0.074
14	H	0.074

	x	y	z	Total
	-1.397	-0.070	0.000	1.399
CHELPG
AIM
ESP

	x	y	z
x	3.175	-0.031	0.000
y	-0.031	3.945	0.000
z	0.000	0.000	4.129

<r²>	110.076
(<r²>)^1/2	10.492

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)