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	hartrees
Energy at 0K	-210.092030
Energy at 298.15K
HF Energy	-209.782149
Nuclear repulsion energy	161.349460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3699	3699	72.52
2	A₁	3288	3288	0.02
3	A₁	3268	3268	2.11
4	A₁	1508	1508	9.61
5	A₁	1425	1425	3.54
6	A₁	1175	1175	1.96
7	A₁	1101	1101	7.46
8	A₁	1041	1041	30.15
9	A₁	902	902	0.24
10	A₂	891	891	0.00
11	A₂	700	700	0.00
12	A₂	629	629	0.00
13	B₁	849	849	0.95
14	B₁	737	737	162.13
15	B₁	645	645	0.19
16	B₁	492	492	72.04
17	B₂	3282	3282	1.58
18	B₂	3257	3257	2.29
19	B₂	1574	1574	1.68
20	B₂	1456	1456	7.32
21	B₂	1323	1323	0.99
22	B₂	1167	1167	2.27
23	B₂	1073	1073	25.10
24	B₂	876	876	1.52

Atom	y (Å)	z (Å)
N1	0.000	1.118
H2	0.000	2.121
C3	1.121	0.331
C4	-1.121	0.331
C5	0.710	-0.980
C6	-0.710	-0.980
H7	2.105	0.763
H8	-2.105	0.763
H9	1.356	-1.840
H10	-1.356	-1.840

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0031	1.3696	1.3696	2.2148	2.2148	2.1347	2.1347	3.2537	3.2537
H2	1.0031		2.1118	2.1118	3.1813	3.1813	2.5047	2.5047	4.1864	4.1864
C3	1.3696	2.1118		2.2425	1.3745	2.2523	1.0746	3.2551	2.1838	3.2940
C4	1.3696	2.1118	2.2425		2.2523	1.3745	3.2551	1.0746	3.2940	2.1838
C5	2.2148	3.1813	1.3745	2.2523		1.4198	2.2332	3.3113	1.0754	2.2376
C6	2.2148	3.1813	2.2523	1.3745	1.4198		3.3113	2.2332	2.2376	1.0754
H7	2.1347	2.5047	1.0746	3.2551	2.2332	3.3113		4.2101	2.7091	4.3308
H8	2.1347	2.5047	3.2551	1.0746	3.3113	2.2332	4.2101		4.3308	2.7091
H9	3.2537	4.1864	2.1838	3.2940	1.0754	2.2376	2.7091	4.3308		2.7119
H10	3.2537	4.1864	3.2940	2.1838	2.2376	1.0754	4.3308	2.7091	2.7119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.634	N1	C3	H7	121.233
N1	C4	C6	107.634	N1	C4	H8	121.233
H2	N1	C3	125.048	H2	N1	C4	125.048
C3	N1	C4	109.904	C3	C5	C6	107.414
C3	C5	H9	125.663	C4	C6	C5	107.414
C4	C6	H10	125.663	C5	C3	H7	131.133
C5	C6	H10	126.923	C6	C4	H8	131.133
C6	C5	H9	126.923

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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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All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)