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	hartrees
Energy at 0K	-212.476258
Energy at 298.15K	-212.487781
Nuclear repulsion energy	190.954647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3402	0.55
2	A'	3145	3023	50.00
3	A'	3101	2981	12.83
4	A'	3086	2967	39.33
5	A'	2933	2819	153.37
6	A'	1500	1441	0.76
7	A'	1471	1414	5.51
8	A'	1389	1335	3.00
9	A'	1309	1258	1.01
10	A'	1244	1196	1.85
11	A'	1217	1170	7.80
12	A'	1080	1038	0.17
13	A'	1014	974	0.42
14	A'	960	923	9.04
15	A'	926	890	2.50
16	A'	892	858	64.34
17	A'	763	733	21.45
18	A'	572	550	40.11
19	A'	301	289	3.41
20	A"	3125	3004	0.03
21	A"	3094	2974	84.10
22	A"	3078	2958	8.20
23	A"	2930	2816	44.35
24	A"	1480	1422	1.04
25	A"	1449	1393	0.28
26	A"	1432	1376	5.77
27	A"	1318	1267	16.33
28	A"	1294	1244	10.37
29	A"	1234	1186	6.31
30	A"	1197	1151	0.57
31	A"	1151	1107	10.46
32	A"	1101	1058	0.14
33	A"	952	915	0.20
34	A"	868	835	2.38
35	A"	629	604	0.49
36	A"	78	75	0.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.547	-1.081	0.000
H2	0.440	-2.093	0.000
C3	-0.105	-0.469	1.146
C4	-0.105	-0.469	-1.146
C5	-0.105	1.016	0.772
C6	-0.105	1.016	-0.772
H7	-1.151	-0.819	1.287
H8	-1.151	-0.819	-1.287
H9	0.444	-0.681	2.074
H10	0.444	-0.681	-2.074
H11	0.799	1.506	1.157
H12	0.799	1.506	-1.157
H13	-0.969	1.542	1.198
H14	-0.969	1.542	-1.198

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0179	1.4537	1.4537	2.3281	2.3281	2.1465	2.1465	2.1152	2.1152	2.8450	2.8450	3.2583	3.2583
H2	1.0179		2.0613	2.0613	3.2500	3.2500	2.4106	2.4106	2.5096	2.5096	3.7976	3.7976	4.0790	4.0790
C3	1.4537	2.0613		2.2916	1.5314	2.4255	1.1116	2.6706	1.0991	3.2734	2.1718	3.1652	2.1894	3.2069
C4	1.4537	2.0613	2.2916		2.4255	1.5314	2.6706	1.1116	3.2734	1.0991	3.1652	2.1718	3.2069	2.1894
C5	2.3281	3.2500	1.5314	2.4255		1.5438	2.1738	2.9492	2.2084	3.3589	1.0977	2.1856	1.0977	2.2145
C6	2.3281	3.2500	2.4255	1.5314	1.5438		2.9492	2.1738	3.3589	2.2084	2.1856	1.0977	2.2145	1.0977
H7	2.1465	2.4106	1.1116	2.6706	2.1738	2.9492		2.5730	1.7836	3.7224	3.0367	3.8955	2.3694	3.4321
H8	2.1465	2.4106	2.6706	1.1116	2.9492	2.1738	2.5730		3.7224	1.7836	3.8955	3.0367	3.4321	2.3694
H9	2.1152	2.5096	1.0991	3.2734	2.2084	3.3589	1.7836	3.7224		4.1487	2.3979	3.9177	2.7758	4.2007
H10	2.1152	2.5096	3.2734	1.0991	3.3589	2.2084	3.7224	1.7836	4.1487		3.9177	2.3979	4.2007	2.7758
H11	2.8450	3.7976	2.1718	3.1652	1.0977	2.1856	3.0367	3.8955	2.3979	3.9177		2.3136	1.7689	2.9450
H12	2.8450	3.7976	3.1652	2.1718	2.1856	1.0977	3.8955	3.0367	3.9177	2.3979	2.3136		2.9450	1.7689
H13	3.2583	4.0790	2.1894	3.2069	1.0977	2.2145	2.3694	3.4321	2.7758	4.2007	1.7689	2.9450		2.3961
H14	3.2583	4.0790	3.2069	2.1894	2.2145	1.0977	3.4321	2.3694	4.2007	2.7758	2.9450	1.7689	2.3961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.472	N1	C3	H7	112.916
N1	C3	H9	111.142	N1	C4	C6	102.472
N1	C4	H8	112.916	N1	C4	H10	111.142
H2	N1	C3	111.811	H2	N1	C4	111.811
C3	N1	C4	104.032	C3	C5	C6	104.132
C3	C5	H11	110.304	C3	C5	H13	111.699
C4	C6	C5	104.132	C4	C6	H12	110.304
C4	C6	H14	111.699	C5	C3	H7	109.641
C5	C3	H9	113.158	C5	C6	H12	110.528
C5	C6	H14	112.844	C6	C4	H8	109.641
C6	C4	H10	113.158	C6	C5	H11	110.528
C6	C5	H13	112.844	H7	C3	H9	107.569
H8	C4	H10	107.569	H11	C5	H13	107.364
H12	C6	H14	107.364

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B1B95/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	-0.234
2	H	0.081
3	C	0.047
4	C	0.047
5	C	-0.035
6	C	-0.035
7	H	0.002
8	H	0.002
9	H	0.015
10	H	0.015
11	H	0.030
12	H	0.030
13	H	0.017
14	H	0.017

	x	y	z	Total
	-0.732	-0.326	0.000	0.802
CHELPG
AIM
ESP

	x	y	z
x	6.663	-0.066	0.000
y	-0.066	7.495	0.000
z	0.000	0.000	7.974

<r²>	108.185
(<r²>)^1/2	10.401

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)