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	hartrees
Energy at 0K	-208.916099
Energy at 298.15K	-208.922353
HF Energy	-208.916099
Nuclear repulsion energy	160.538676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3644	3486	68.30
2	A₁	3327	3183	0.00
3	A₁	3300	3157	2.46
4	A₁	1493	1428	4.10
5	A₁	1420	1358	7.11
6	A₁	1175	1124	1.46
7	A₁	1113	1065	6.33
8	A₁	1041	996	30.90
9	A₁	925	885	0.44
10	A₂	921	881	0.00
11	A₂	737	705	0.00
12	A₂	643	615	0.00
13	B₁	883	845	1.53
14	B₁	756	724	142.77
15	B₁	652	624	4.46
16	B₁	621	594	138.85
17	B₂	3318	3174	2.24
18	B₂	3288	3145	2.35
19	B₂	1584	1516	11.00
20	B₂	1448	1386	9.25
21	B₂	1331	1273	0.11
22	B₂	1183	1132	1.97
23	B₂	1077	1031	28.43
24	B₂	908	869	0.73

Atom	y (Å)	z (Å)
N1	0.000	1.126
H2	0.000	2.135
C3	1.130	0.330
C4	-1.130	0.330
C5	0.713	-0.983
C6	-0.713	-0.983
H7	2.119	0.752
H8	-2.119	0.752
H9	1.353	-1.848
H10	-1.353	-1.848

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0088	1.3823	1.3823	2.2264	2.2264	2.1518	2.1518	3.2677	3.2677
H2	1.0088		2.1295	2.1295	3.1984	3.1984	2.5306	2.5306	4.2068	4.2068
C3	1.3823	2.1295		2.2598	1.3772	2.2630	1.0751	3.2761	2.1897	3.3028
C4	1.3823	2.1295	2.2598		2.2630	1.3772	3.2761	1.0751	3.3028	2.1897
C5	2.2264	3.1984	1.3772	2.2630		1.4269	2.2322	3.3211	1.0760	2.2401
C6	2.2264	3.1984	2.2630	1.3772	1.4269		3.3211	2.2322	2.2401	1.0760
H7	2.1518	2.5306	1.0751	3.2761	2.2322	3.3211		4.2379	2.7104	4.3372
H8	2.1518	2.5306	3.2761	1.0751	3.3211	2.2322	4.2379		4.3372	2.7104
H9	3.2677	4.2068	2.1897	3.3028	1.0760	2.2401	2.7104	4.3372		2.7053
H10	3.2677	4.2068	3.3028	2.1897	2.2401	1.0760	4.3372	2.7104	2.7053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.572	N1	C3	H7	121.743
N1	C4	C6	107.572	N1	C4	H8	121.743
H2	N1	C3	125.174	H2	N1	C4	125.174
C3	N1	C4	109.653	C3	C5	C6	107.601
C3	C5	H9	125.956	C4	C6	C5	107.601
C4	C6	H10	125.956	C5	C3	H7	130.685
C5	C6	H10	126.443	C6	C4	H8	130.685
C6	C5	H9	126.443

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B1B95/3-21G

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	-0.721
2	H	0.337
3	C	0.051
4	C	0.051
5	C	-0.275
6	C	-0.275
7	H	0.221
8	H	0.221
9	H	0.195
10	H	0.195

<r²>	85.535
(<r²>)^1/2	9.249

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)