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	hartrees
Energy at 0K	-209.898801
Energy at 298.15K	-209.904667
HF Energy	-209.898801
Nuclear repulsion energy	159.987796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3589	3529	42.53
2	A₁	3218	3165	0.09
3	A₁	3197	3144	6.00
4	A₁	1480	1455	7.83
5	A₁	1411	1388	3.40
6	A₁	1159	1140	2.62
7	A₁	1081	1063	4.94
8	A₁	1022	1005	25.28
9	A₁	872	857	0.04
10	A₂	828	814	0.00
11	A₂	627	616	0.00
12	A₂	611	601	0.00
13	B₁	771	759	10.89
14	B₁	697	685	117.72
15	B₁	626	615	1.65
16	B₁	433	425	69.00
17	B₂	3213	3160	7.07
18	B₂	3186	3133	2.66
19	B₂	1552	1526	3.70
20	B₂	1443	1419	5.98
21	B₂	1275	1254	2.61
22	B₂	1145	1126	3.21
23	B₂	1050	1032	24.03
24	B₂	846	832	0.87

Atom	y (Å)	z (Å)
N1	0.000	1.129
H2	0.000	2.144
C3	1.129	0.334
C4	-1.129	0.334
C5	0.717	-0.989
C6	-0.717	-0.989
H7	2.126	0.773
H8	-2.126	0.773
H9	1.369	-1.863
H10	-1.369	-1.863

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0150	1.3805	1.3805	2.2363	2.2363	2.1554	2.1554	3.2898	3.2898
H2	1.0150		2.1328	2.1328	3.2142	3.2142	2.5294	2.5294	4.2338	4.2338
C3	1.3805	2.1328		2.2576	1.3861	2.2714	1.0893	3.2841	2.2098	3.3264
C4	1.3805	2.1328	2.2576		2.2714	1.3861	3.2841	1.0893	3.3264	2.2098
C5	2.2363	3.2142	1.3861	2.2714		1.4344	2.2562	3.3450	1.0897	2.2616
C6	2.2363	3.2142	2.2714	1.3861	1.4344		3.3450	2.2562	2.2616	1.0897
H7	2.1554	2.5294	1.0893	3.2841	2.2562	3.3450		4.2517	2.7421	4.3773
H8	2.1554	2.5294	3.2841	1.0893	3.3450	2.2562	4.2517		4.3773	2.7421
H9	3.2898	4.2338	2.2098	3.3264	1.0897	2.2616	2.7421	4.3773		2.7381
H10	3.2898	4.2338	3.3264	2.2098	2.2616	1.0897	4.3773	2.7421	2.7381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.869	N1	C3	H7	121.097
N1	C4	C6	107.869	N1	C4	H8	121.097
H2	N1	C3	125.145	H2	N1	C4	125.145
C3	N1	C4	109.710	C3	C5	C6	107.276
C3	C5	H9	125.981	C4	C6	C5	107.276
C4	C6	H10	125.981	C5	C3	H7	131.034
C5	C6	H10	126.743	C6	C4	H8	131.034
C6	C5	H9	126.743

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBEultrafine/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	-0.531
2	H	0.329
3	C	0.013
4	C	0.013
5	C	-0.186
6	C	-0.186
7	H	0.146
8	H	0.146
9	H	0.129
10	H	0.129

	x	y	z
x	2.702	0.000	0.000
y	0.000	8.033	-0.003
z	0.000	-0.003	7.824

<r²>	86.001
(<r²>)^1/2	9.274

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)