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	hartrees
Energy at 0K	-211.174315
Energy at 298.15K	-211.186090
Nuclear repulsion energy	190.766316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3432	0.89
2	A'	3253	2963	102.81
3	A'	3225	2937	4.06
4	A'	3206	2919	64.92
5	A'	3097	2820	154.47
6	A'	1644	1497	0.44
7	A'	1615	1471	4.16
8	A'	1514	1378	2.83
9	A'	1431	1303	1.54
10	A'	1355	1234	2.46
11	A'	1324	1206	8.59
12	A'	1142	1040	0.41
13	A'	1067	972	2.91
14	A'	1010	920	14.04
15	A'	963	877	11.27
16	A'	946	861	44.04
17	A'	827	753	20.33
18	A'	621	565	42.82
19	A'	305	278	3.82
20	A"	3231	2942	28.74
21	A"	3216	2929	84.48
22	A"	3191	2906	24.73
23	A"	3091	2815	44.89
24	A"	1626	1481	1.51
25	A"	1593	1451	0.34
26	A"	1565	1425	12.03
27	A"	1439	1311	15.28
28	A"	1417	1290	12.65
29	A"	1349	1228	3.88
30	A"	1305	1188	0.49
31	A"	1228	1118	12.97
32	A"	1189	1083	2.24
33	A"	994	905	0.02
34	A"	931	848	2.35
35	A"	683	622	1.04
36	A"	75	69	0.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.513	-1.103	0.000
H2	0.393	-2.097	0.000
C3	-0.098	-0.466	1.158
C4	-0.098	-0.466	-1.158
C5	-0.098	1.022	0.775
C6	-0.098	1.022	-0.775
H7	-1.128	-0.811	1.324
H8	-1.128	-0.811	-1.324
H9	0.473	-0.672	2.062
H10	0.473	-0.672	-2.062
H11	0.798	1.509	1.155
H12	0.798	1.509	-1.155
H13	-0.958	1.544	1.193
H14	-0.958	1.544	-1.193

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0013	1.4558	1.4558	2.3430	2.3430	2.1278	2.1278	2.1068	2.1068	2.8705	2.8705	3.2542	3.2542
H2	1.0013		2.0595	2.0595	3.2512	3.2512	2.3909	2.3909	2.5076	2.5076	3.8085	3.8085	4.0621	4.0621
C3	1.4558	2.0595		2.3159	1.5365	2.4396	1.0984	2.7087	1.0889	3.2766	2.1691	3.1711	2.1863	3.2099
C4	1.4558	2.0595	2.3159		2.4396	1.5365	2.7087	1.0984	3.2766	1.0889	3.1711	2.1691	3.2099	2.1863
C5	2.3430	3.2512	1.5365	2.4396		1.5505	2.1728	2.9708	2.2028	3.3536	1.0885	2.1834	1.0891	2.2100
C6	2.3430	3.2512	2.4396	1.5365	1.5505		2.9708	2.1728	3.3536	2.2028	2.1834	1.0885	2.2100	1.0891
H7	2.1278	2.3909	1.0984	2.7087	2.1728	2.9708		2.6473	1.7681	3.7474	3.0201	3.9035	2.3644	3.4503
H8	2.1278	2.3909	2.7087	1.0984	2.9708	2.1728	2.6473		3.7474	1.7681	3.9035	3.0201	3.4503	2.3644
H9	2.1068	2.5076	1.0889	3.2766	2.2028	3.3536	1.7681	3.7474		4.1238	2.3848	3.9007	2.7775	4.1893
H10	2.1068	2.5076	3.2766	1.0889	3.3536	2.2028	3.7474	1.7681	4.1238		3.9007	2.3848	4.1893	2.7775
H11	2.8705	3.8085	2.1691	3.1711	1.0885	2.1834	3.0201	3.9035	2.3848	3.9007		2.3105	1.7571	2.9322
H12	2.8705	3.8085	3.1711	2.1691	2.1834	1.0885	3.9035	3.0201	3.9007	2.3848	2.3105		2.9322	1.7571
H13	3.2542	4.0621	2.1863	3.2099	1.0891	2.2100	2.3644	3.4503	2.7775	4.1893	1.7571	2.9322		2.3850
H14	3.2542	4.0621	3.2099	2.1863	2.2100	1.0891	3.4503	2.3644	4.1893	2.7775	2.9322	1.7571	2.3850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	103.038	N1	C3	H7	112.068
N1	C3	H9	110.944	N1	C4	C6	103.038
N1	C4	H8	112.068	N1	C4	H10	110.944
H2	N1	C3	112.583	H2	N1	C4	112.583
C3	N1	C4	105.385	C3	C5	C6	104.423
C3	C5	H11	110.279	C3	C5	H13	111.614
C4	C6	C5	104.423	C4	C6	H12	110.279
C4	C6	H14	111.614	C5	C3	H7	109.988
C5	C3	H9	112.969	C5	C6	H12	110.431
C5	C6	H14	112.528	C6	C4	H8	109.988
C6	C4	H10	112.969	C6	C5	H11	110.431
C6	C5	H13	112.528	H7	C3	H9	107.864
H8	C4	H10	107.864	H11	C5	H13	107.587
H12	C6	H14	107.587

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: HF/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	-0.644
2	H	-0.085
3	C	0.803
4	C	0.803
5	C	0.223
6	C	0.223
7	H	-0.188
8	H	-0.188
9	H	-0.216
10	H	-0.216
11	H	-0.143
12	H	-0.143
13	H	-0.115
14	H	-0.115

	x	y	z	Total
	-1.035	-0.203	0.000	1.054
CHELPG
AIM
ESP

<r²>	109.026
(<r²>)^1/2	10.442

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)