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	hartrees
Energy at 0K	-210.015774
Energy at 298.15K
HF Energy	-210.015774
Nuclear repulsion energy	161.720660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3707	3565	70.62
2	A₁	3284	3158	0.01
3	A₁	3263	3138	2.00
4	A₁	1515	1457	10.35
5	A₁	1437	1382	3.00
6	A₁	1191	1145	3.03
7	A₁	1099	1057	8.15
8	A₁	1041	1002	28.96
9	A₁	902	868	0.21
10	A₂	899	864	0.00
11	A₂	710	683	0.00
12	A₂	634	610	0.00
13	B₁	857	824	0.47
14	B₁	742	714	160.33
15	B₁	650	625	0.02
16	B₁	517	498	72.76
17	B₂	3278	3153	1.52
18	B₂	3251	3127	2.31
19	B₂	1587	1527	1.70
20	B₂	1471	1415	5.49
21	B₂	1313	1263	1.70
22	B₂	1165	1121	3.43
23	B₂	1073	1032	25.67
24	B₂	879	845	1.50

Atom	y (Å)	z (Å)
N1	0.000	1.114
H2	0.000	2.116
C3	1.117	0.331
C4	-1.117	0.331
C5	0.708	-0.978
C6	-0.708	-0.978
H7	2.103	0.763
H8	-2.103	0.763
H9	1.356	-1.839
H10	-1.356	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0022	1.3642	1.3642	2.2084	2.2084	2.1325	2.1325	3.2495	3.2495
H2	1.0022		2.1059	2.1059	3.1740	3.1740	2.5009	2.5009	4.1812	4.1812
C3	1.3642	2.1059		2.2343	1.3711	2.2462	1.0769	3.2495	2.1830	3.2904
C4	1.3642	2.1059	2.2343		2.2462	1.3711	3.2495	1.0769	3.2904	2.1830
C5	2.2084	3.1740	1.3711	2.2462		1.4168	2.2311	3.3073	1.0777	2.2371
C6	2.2084	3.1740	2.2462	1.3711	1.4168		3.3073	2.2311	2.2371	1.0777
H7	2.1325	2.5009	1.0769	3.2495	2.2311	3.3073		4.2069	2.7075	4.3292
H8	2.1325	2.5009	3.2495	1.0769	3.3073	2.2311	4.2069		4.3292	2.7075
H9	3.2495	4.1812	2.1830	3.2904	1.0777	2.2371	2.7075	4.3292		2.7126
H10	3.2495	4.1812	3.2904	2.1830	2.2371	1.0777	4.3292	2.7075	2.7126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.681	N1	C3	H7	121.301
N1	C4	C6	107.681	N1	C4	H8	121.301
H2	N1	C3	125.026	H2	N1	C4	125.026
C3	N1	C4	109.949	C3	C5	C6	107.345
C3	C5	H9	125.699	C4	C6	C5	107.345
C4	C6	H10	125.699	C5	C3	H7	131.018
C5	C6	H10	126.956	C6	C4	H8	131.018
C6	C5	H9	126.956

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HSEh1PBE/aug-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	0.162
2	H	0.023
3	C	-0.608
4	C	-0.608
5	C	-0.395
6	C	-0.395
7	H	0.545
8	H	0.545
9	H	0.366
10	H	0.366

<r²>	85.092
(<r²>)^1/2	9.225

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)