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	hartrees
Energy at 0K	-210.226840
Energy at 298.15K
HF Energy	-210.226840
Nuclear repulsion energy	160.850157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3664	3529	38.63
2	A₁	3264	3144	0.27
3	A₁	3241	3122	11.79
4	A₁	1508	1453	7.77
5	A₁	1428	1375	3.55
6	A₁	1175	1131	2.10
7	A₁	1099	1059	7.22
8	A₁	1039	1001	31.50
9	A₁	892	859	0.19
10	A₂	855	824	0.00
11	A₂	661	637	0.00
12	A₂	625	602	0.00
13	B₁	806	777	6.84
14	B₁	722	696	166.12
15	B₁	637	614	0.22
16	B₁	454	438	74.79
17	B₂	3258	3138	13.65
18	B₂	3229	3110	4.20
19	B₂	1584	1526	4.03
20	B₂	1467	1413	6.63
21	B₂	1313	1265	1.17
22	B₂	1167	1124	2.07
23	B₂	1071	1032	27.82
24	B₂	872	840	1.31

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.127
C3	1.125	0.332
C4	-1.125	0.332
C5	0.712	-0.983
C6	-0.712	-0.983
H7	2.111	0.770
H8	-2.111	0.770
H9	1.360	-1.848
H10	-1.360	-1.848

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0065	1.3743	1.3743	2.2210	2.2210	2.1403	2.1403	3.2651	3.2651
H2	1.0065		2.1192	2.1192	3.1908	3.1908	2.5103	2.5103	4.2011	4.2011
C3	1.3743	2.1192		2.2500	1.3780	2.2585	1.0792	3.2658	2.1917	3.3049
C4	1.3743	2.1192	2.2500		2.2585	1.3780	3.2658	1.0792	3.3049	2.1917
C5	2.2210	3.1908	1.3780	2.2585		1.4230	2.2429	3.3226	1.0806	2.2445
C6	2.2210	3.1908	2.2585	1.3780	1.4230		3.3226	2.2429	2.2445	1.0806
H7	2.1403	2.5103	1.0792	3.2658	2.2429	3.3226		4.2226	2.7228	4.3471
H8	2.1403	2.5103	3.2658	1.0792	3.3226	2.2429	4.2226		4.3471	2.7228
H9	3.2651	4.2011	2.1917	3.3049	1.0806	2.2445	2.7228	4.3471		2.7195
H10	3.2651	4.2011	3.3049	2.1917	2.2445	1.0806	4.3471	2.7228	2.7195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.598	N1	C3	H7	120.997
N1	C4	C6	107.598	N1	C4	H8	120.997
H2	N1	C3	125.058	H2	N1	C4	125.058
C3	N1	C4	109.883	C3	C5	C6	107.461
C3	C5	H9	125.675	C4	C6	C5	107.461
C4	C6	H10	125.675	C5	C3	H7	131.406
C5	C6	H10	126.864	C6	C4	H8	131.406
C6	C5	H9	126.864

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: TPSSh/6-311G*

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	-0.511
2	H	0.342
3	C	-0.012
4	C	-0.012
5	C	-0.276
6	C	-0.276
7	H	0.197
8	H	0.197
9	H	0.176
10	H	0.176

<r²>	85.480
(<r²>)^1/2	9.246

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)