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	hartrees
Energy at 0K	-208.945264
Energy at 298.15K	-208.951554
HF Energy	-208.945264
Nuclear repulsion energy	160.478549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3676	3485	76.98
2	A₁	3334	3160	0.00
3	A₁	3308	3135	1.79
4	A₁	1509	1431	4.04
5	A₁	1430	1355	7.97
6	A₁	1183	1121	1.47
7	A₁	1118	1059	9.87
8	A₁	1046	991	30.28
9	A₁	940	891	0.53
10	A₂	949	899	0.00
11	A₂	751	712	0.00
12	A₂	652	618	0.00
13	B₁	905	858	3.32
14	B₁	768	728	126.31
15	B₁	657	623	2.75
16	B₁	631	598	167.72
17	B₂	3324	3151	1.71
18	B₂	3297	3125	2.09
19	B₂	1599	1516	12.19
20	B₂	1465	1388	9.75
21	B₂	1345	1275	0.15
22	B₂	1195	1132	2.22
23	B₂	1085	1028	30.02
24	B₂	924	876	0.79

Atom	y (Å)	z (Å)
N1	0.000	1.126
H2	0.000	2.134
C3	1.130	0.331
C4	-1.130	0.331
C5	0.714	-0.984
C6	-0.714	-0.984
H7	2.119	0.755
H8	-2.119	0.755
H9	1.356	-1.847
H10	-1.356	-1.847

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0080	1.3815	1.3815	2.2268	2.2268	2.1509	2.1509	3.2678	3.2678
H2	1.0080		2.1276	2.1276	3.1980	3.1980	2.5280	2.5280	4.2058	4.2058
C3	1.3815	2.1276		2.2600	1.3790	2.2644	1.0755	3.2761	2.1902	3.3054
C4	1.3815	2.1276	2.2600		2.2644	1.3790	3.2761	1.0755	3.3054	2.1902
C5	2.2268	3.1980	1.3790	2.2644		1.4274	2.2349	3.3231	1.0764	2.2427
C6	2.2268	3.1980	2.2644	1.3790	1.4274		3.3231	2.2349	2.2427	1.0764
H7	2.1509	2.5280	1.0755	3.2761	2.2349	3.3231		4.2372	2.7115	4.3408
H8	2.1509	2.5280	3.2761	1.0755	3.3231	2.2349	4.2372		4.3408	2.7115
H9	3.2678	4.2058	2.1902	3.3054	1.0764	2.2427	2.7115	4.3408		2.7118
H10	3.2678	4.2058	3.3054	2.1902	2.2427	1.0764	4.3408	2.7115	2.7118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.544	N1	C3	H7	121.694
N1	C4	C6	107.544	N1	C4	H8	121.694
H2	N1	C3	125.116	H2	N1	C4	125.116
C3	N1	C4	109.767	C3	C5	C6	107.572
C3	C5	H9	125.800	C4	C6	C5	107.572
C4	C6	H10	125.800	C5	C3	H7	130.762
C5	C6	H10	126.628	C6	C4	H8	130.762
C6	C5	H9	126.628

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: wB97X-D/3-21G*

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	-0.728
2	H	0.344
3	C	0.043
4	C	0.043
5	C	-0.287
6	C	-0.287
7	H	0.231
8	H	0.231
9	H	0.205
10	H	0.205

<r²>	85.554
(<r²>)^1/2	9.250

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)