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	hartrees
Energy at 0K	-210.094841
Energy at 298.15K	-210.100925
HF Energy	-210.094841
Nuclear repulsion energy	161.192267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3727	3535	60.48
2	A₁	3319	3148	0.11
3	A₁	3288	3119	6.54
4	A₁	1545	1465	9.81
5	A₁	1461	1385	4.72
6	A₁	1201	1139	3.31
7	A₁	1116	1058	11.84
8	A₁	1051	997	24.82
9	A₁	905	859	0.14
10	A₂	899	853	0.00
11	A₂	690	655	0.00
12	A₂	636	604	0.00
13	B₁	844	801	7.87
14	B₁	741	703	123.68
15	B₁	649	616	0.38
16	B₁	480	455	92.24
17	B₂	3315	3144	6.66
18	B₂	3275	3107	4.37
19	B₂	1620	1537	5.14
20	B₂	1508	1430	7.74
21	B₂	1330	1262	2.74
22	B₂	1190	1129	3.55
23	B₂	1087	1031	23.82
24	B₂	883	837	1.38

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.123
C3	1.121	0.331
C4	-1.121	0.331
C5	0.710	-0.980
C6	-0.710	-0.980
H7	2.108	0.768
H8	-2.108	0.768
H9	1.359	-1.845
H10	-1.359	-1.845

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0058	1.3693	1.3693	2.2144	2.2144	2.1366	2.1366	3.2589	3.2589
H2	1.0058		2.1140	2.1140	3.1835	3.1835	2.5058	2.5058	4.1941	4.1941
C3	1.3693	2.1140		2.2419	1.3738	2.2521	1.0795	3.2584	2.1885	3.2991
C4	1.3693	2.1140	2.2419		2.2521	1.3738	3.2584	1.0795	3.2991	2.1885
C5	2.2144	3.1835	1.3738	2.2521		1.4205	2.2384	3.3165	1.0810	2.2428
C6	2.2144	3.1835	2.2521	1.3738	1.4205		3.3165	2.2384	2.2428	1.0810
H7	2.1366	2.5058	1.0795	3.2584	2.2384	3.3165		4.2158	2.7181	4.3415
H8	2.1366	2.5058	3.2584	1.0795	3.3165	2.2384	4.2158		4.3415	2.7181
H9	3.2589	4.1941	2.1885	3.2991	1.0810	2.2428	2.7181	4.3415		2.7185
H10	3.2589	4.1941	3.2991	2.1885	2.2428	1.0810	4.3415	2.7181	2.7185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.658	N1	C3	H7	121.043
N1	C4	C6	107.658	N1	C4	H8	121.043
H2	N1	C3	125.053	H2	N1	C4	125.053
C3	N1	C4	109.894	C3	C5	C6	107.395
C3	C5	H9	125.709	C4	C6	C5	107.395
C4	C6	H10	125.709	C5	C3	H7	131.300
C5	C6	H10	126.895	C6	C4	H8	131.300
C6	C5	H9	126.895

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: wB97X-D/6-31G*

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	-0.581
2	H	0.355
3	C	-0.001
4	C	-0.001
5	C	-0.220
6	C	-0.220
7	H	0.175
8	H	0.175
9	H	0.159
10	H	0.159

<r²>	84.860
(<r²>)^1/2	9.212

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)