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	hartrees
Energy at 0K	-210.077562
Energy at 298.15K	-210.083518
HF Energy	-210.077562
Nuclear repulsion energy	158.354552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3143	12.06
2	A'	3160	3116	7.79
3	A'	3116	3072	16.53
4	A'	2973	2932	5.38
5	A'	1575	1553	14.30
6	A'	1514	1493	6.47
7	A'	1368	1349	18.37
8	A'	1317	1299	18.47
9	A'	1266	1248	3.16
10	A'	1228	1210	12.21
11	A'	1109	1093	3.59
12	A'	1002	988	5.24
13	A'	944	931	15.80
14	A'	921	908	10.25
15	A'	842	830	1.11
16	A'	830	818	2.67
17	A"	3001	2959	3.97
18	A"	1091	1076	0.00
19	A"	930	917	4.59
20	A"	912	899	13.36
21	A"	746	735	0.02
22	A"	688	679	32.78
23	A"	525	518	11.86
24	A"	339	334	2.96

Atom	x (Å)	y (Å)	z (Å)
N1	1.138	0.552	0.000
C2	0.000	1.165	0.000
C3	-1.180	0.231	0.000
C4	-0.484	-1.097	0.000
C5	0.840	-0.846	0.000
H6	-0.068	2.251	0.000
H7	-1.822	0.386	0.879
H8	-1.822	0.386	-0.879
H9	-0.975	-2.061	0.000
H10	1.661	-1.552	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2926	2.3403	2.3131	1.4293	2.0830	3.0929	3.0929	3.3609	2.1688
C2	1.2926		1.5047	2.3130	2.1790	1.0877	2.1681	2.1681	3.3701	3.1850
C3	2.3403	1.5047		1.4996	2.2893	2.3052	1.0998	1.0998	2.3015	3.3549
C4	2.3131	2.3130	1.4996		1.3475	3.3731	2.1827	2.1827	1.0821	2.1930
C5	1.4293	2.1790	2.2893	1.3475		3.2266	3.0625	3.0625	2.1846	1.0835
H6	2.0830	1.0877	2.3052	3.3731	3.2266		2.7069	2.7069	4.4059	4.1777
H7	3.0929	2.1681	1.0998	2.1827	3.0625	2.7069		1.7583	2.7348	4.0826
H8	3.0929	2.1681	1.0998	2.1827	3.0625	2.7069	1.7583		2.7348	4.0826
H9	3.3609	3.3701	2.3015	1.0821	2.1846	4.4059	2.7348	2.7348		2.6851
H10	2.1688	3.1850	3.3549	2.1930	1.0835	4.1777	4.0826	4.0826	2.6851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.347	N1	C2	H6	122.310
N1	C5	C4	112.473	N1	C5	H10	118.839
C2	N1	C5	106.674	C2	C3	C4	100.337
C2	C3	H7	111.715	C2	C3	H8	111.715
C3	C2	H6	124.343	C3	C4	C5	107.169
C3	C4	H9	125.209	C4	C3	H7	113.267
C4	C3	H8	113.267	C4	C5	H10	128.687
C5	C4	H9	127.622	H7	C3	H8	106.633

All results from a given calculation for C₄H₅N (3H-pyrrole)

using model chemistry: B97D3/cc-pVTZ

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	-0.155
2	C	-0.044
3	C	-0.098
4	C	-0.134
5	C	-0.066
6	H	0.108
7	H	0.093
8	H	0.093
9	H	0.106
10	H	0.097

	x	y	z	Total
	-2.382	-0.394	0.000	2.414
CHELPG
AIM
ESP

	x	y	z
x	8.621	-0.185	0.000
y	-0.185	8.536	0.000
z	0.000	0.000	4.822

<r²>	87.494
(<r²>)^1/2	9.354

All results from a given calculation for C4H5N (3H-pyrrole)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (3H-pyrrole)