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	hartrees
Energy at 0K	-210.103293
Energy at 298.15K	-210.109271
HF Energy	-210.103293
Nuclear repulsion energy	160.590282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3622	3575	51.44
2	A₁	3213	3171	0.05
3	A₁	3192	3150	5.70
4	A₁	1463	1444	8.82
5	A₁	1384	1366	2.70
6	A₁	1156	1141	2.25
7	A₁	1076	1062	5.22
8	A₁	1014	1001	30.22
9	A₁	888	877	0.26
10	A₂	852	841	0.00
11	A₂	653	645	0.00
12	A₂	613	605	0.00
13	B₁	803	793	2.78
14	B₁	703	694	160.09
15	B₁	626	618	0.04
16	B₁	467	461	63.57
17	B₂	3207	3165	5.41
18	B₂	3180	3139	3.06
19	B₂	1532	1512	1.25
20	B₂	1408	1390	6.04
21	B₂	1281	1265	0.85
22	B₂	1137	1122	2.01
23	B₂	1043	1029	26.06
24	B₂	869	857	1.23

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.128
C3	1.128	0.333
C4	-1.128	0.333
C5	0.712	-0.985
C6	-0.712	-0.985
H7	2.116	0.770
H8	-2.116	0.770
H9	1.360	-1.850
H10	-1.360	-1.850

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0066	1.3762	1.3762	2.2235	2.2235	2.1447	2.1447	3.2680	3.2680
H2	1.0066		2.1199	2.1199	3.1934	3.1934	2.5142	2.5142	4.2041	4.2041
C3	1.3762	2.1199		2.2559	1.3820	2.2635	1.0798	3.2728	2.1954	3.3102
C4	1.3762	2.1199	2.2559		2.2635	1.3820	3.2728	1.0798	3.3102	2.1954
C5	2.2235	3.1934	1.3820	2.2635		1.4245	2.2467	3.3279	1.0809	2.2458
C6	2.2235	3.1934	2.2635	1.3820	1.4245		3.3279	2.2467	2.2458	1.0809
H7	2.1447	2.5142	1.0798	3.2728	2.2467	3.3279		4.2312	2.7262	4.3524
H8	2.1447	2.5142	3.2728	1.0798	3.3279	2.2467	4.2312		4.3524	2.7262
H9	3.2680	4.2041	2.1954	3.3102	1.0809	2.2458	2.7262	4.3524		2.7206
H10	3.2680	4.2041	3.3102	2.1954	2.2458	1.0809	4.3524	2.7262	2.7206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.443	N1	C3	H7	121.208
N1	C4	C6	107.443	N1	C4	H8	121.208
H2	N1	C3	124.950	H2	N1	C4	124.950
C3	N1	C4	110.100	C3	C5	C6	107.507
C3	C5	H9	125.653	C4	C6	C5	107.507
C4	C6	H10	125.653	C5	C3	H7	131.348
C5	C6	H10	126.840	C6	C4	H8	131.348
C6	C5	H9	126.840

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.711
2	H	0.155
3	C	0.001
4	C	0.001
5	C	0.021
6	C	0.021
7	H	0.132
8	H	0.132
9	H	0.123
10	H	0.123

<r²>	86.133
(<r²>)^1/2	9.281

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)