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	hartrees
Energy at 0K	-209.945927
Energy at 298.15K
HF Energy	-209.945927
Nuclear repulsion energy	161.300670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3732	3561	64.84
2	A₁	3308	3156	0.06
3	A₁	3285	3135	3.94
4	A₁	1534	1464	9.90
5	A₁	1460	1393	3.81
6	A₁	1198	1144	3.49
7	A₁	1112	1061	7.95
8	A₁	1052	1004	26.30
9	A₁	901	860	0.15
10	A₂	885	844	0.00
11	A₂	689	657	0.00
12	A₂	634	605	0.00
13	B₁	834	796	3.01
14	B₁	739	705	126.66
15	B₁	649	619	0.74
16	B₁	485	462	81.04
17	B₂	3302	3151	4.47
18	B₂	3273	3124	2.74
19	B₂	1610	1536	4.46
20	B₂	1499	1431	6.83
21	B₂	1319	1259	2.71
22	B₂	1177	1123	3.88
23	B₂	1083	1034	24.37
24	B₂	875	835	1.34

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.122
C3	1.120	0.332
C4	-1.120	0.332
C5	0.710	-0.980
C6	-0.710	-0.980
H7	2.108	0.767
H8	-2.108	0.767
H9	1.359	-1.844
H10	-1.359	-1.844

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0048	1.3677	1.3677	2.2142	2.2142	2.1372	2.1372	3.2584	3.2584
H2	1.0048		2.1113	2.1113	3.1823	3.1823	2.5062	2.5062	4.1926	4.1926
C3	1.3677	2.1113		2.2400	1.3749	2.2519	1.0798	3.2575	2.1894	3.2990
C4	1.3677	2.1113	2.2400		2.2519	1.3749	3.2575	1.0798	3.2990	2.1894
C5	2.2142	3.1823	1.3749	2.2519		1.4200	2.2379	3.3160	1.0808	2.2424
C6	2.2142	3.1823	2.2519	1.3749	1.4200		3.3160	2.2379	2.2424	1.0808
H7	2.1372	2.5062	1.0798	3.2575	2.2379	3.3160		4.2167	2.7165	4.3408
H8	2.1372	2.5062	3.2575	1.0798	3.3160	2.2379	4.2167		4.3408	2.7165
H9	3.2584	4.1926	2.1894	3.2990	1.0808	2.2424	2.7165	4.3408		2.7185
H10	3.2584	4.1926	3.2990	2.1894	2.2424	1.0808	4.3408	2.7165	2.7185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.676	N1	C3	H7	121.224
N1	C4	C6	107.676	N1	C4	H8	121.224
H2	N1	C3	125.027	H2	N1	C4	125.027
C3	N1	C4	109.947	C3	C5	C6	107.351
C3	C5	H9	125.725	C4	C6	C5	107.351
C4	C6	H10	125.725	C5	C3	H7	131.100
C5	C6	H10	126.925	C6	C4	H8	131.100
C6	C5	H9	126.925

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HSEh1PBE/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	-0.518
2	H	0.286
3	C	0.048
4	C	0.048
5	C	-0.174
6	C	-0.174
7	H	0.130
8	H	0.130
9	H	0.113
10	H	0.113

<r²>	84.835
(<r²>)^1/2	9.211

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)