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	hartrees
Energy at 0K	-210.009893
Energy at 298.15K	-210.004822
HF Energy	-210.165890
Nuclear repulsion energy	160.714197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3670	3525	49.48
2	A₁	3285	3155	0.06
3	A₁	3263	3133	7.36
4	A₁	1521	1460	9.08
5	A₁	1439	1382	4.69
6	A₁	1182	1135	2.66
7	A₁	1104	1060	7.77
8	A₁	1045	1003	26.42
9	A₁	900	864	0.15
10	A₂	871	837	0.00
11	A₂	671	645	0.00
12	A₂	630	605	0.00
13	B₁	818	785	5.35
14	B₁	731	702	114.50
15	B₁	641	616	0.85
16	B₁	448	430	79.81
17	B₂	3280	3150	8.52
18	B₂	3251	3122	3.64
19	B₂	1599	1536	4.57
20	B₂	1475	1416	7.40
21	B₂	1322	1270	1.84
22	B₂	1171	1124	2.25
23	B₂	1079	1036	22.70
24	B₂	877	842	1.23

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.130
C3	1.125	0.331
C4	-1.125	0.331
C5	0.713	-0.983
C6	-0.713	-0.983
H7	2.114	0.768
H8	-2.114	0.768
H9	1.360	-1.850
H10	-1.360	-1.850

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0080	1.3755	1.3755	2.2232	2.2232	2.1431	2.1431	3.2687	3.2687
H2	1.0080		2.1220	2.1220	3.1944	3.1944	2.5147	2.5147	4.2062	4.2062
C3	1.3755	2.1220		2.2506	1.3781	2.2598	1.0804	3.2682	2.1937	3.3070
C4	1.3755	2.1220	2.2506		2.2598	1.3781	3.2682	1.0804	3.3070	2.1937
C5	2.2232	3.1944	1.3781	2.2598		1.4252	2.2428	3.3249	1.0817	2.2467
C6	2.2232	3.1944	2.2598	1.3781	1.4252		3.3249	2.2428	2.2467	1.0817
H7	2.1431	2.5147	1.0804	3.2682	2.2428	3.3249		4.2272	2.7238	4.3498
H8	2.1431	2.5147	3.2682	1.0804	3.3249	2.2428	4.2272		4.3498	2.7238
H9	3.2687	4.2062	2.1937	3.3070	1.0817	2.2467	2.7238	4.3498		2.7209
H10	3.2687	4.2062	3.3070	2.1937	2.2467	1.0817	4.3498	2.7238	2.7209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.665	N1	C3	H7	121.114
N1	C4	C6	107.665	N1	C4	H8	121.114
H2	N1	C3	125.093	H2	N1	C4	125.093
C3	N1	C4	109.814	C3	C5	C6	107.428
C3	C5	H9	125.690	C4	C6	C5	107.428
C4	C6	H10	125.690	C5	C3	H7	131.221
C5	C6	H10	126.882	C6	C4	H8	131.221
C6	C5	H9	126.882

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: G3B3

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	-0.548
2	H	0.329
3	C	0.026
4	C	0.026
5	C	-0.175
6	C	-0.175
7	H	0.138
8	H	0.138
9	H	0.121
10	H	0.121

	x	y	z	Total
	0.000	0.000	1.909	1.909
CHELPG	0.000	0.000	1.893	1.893
AIM
ESP	0.000	0.000	1.905	1.905

<r²>	85.398
(<r²>)^1/2	9.241

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)