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	hartrees
Energy at 0K	-207.470569
Energy at 298.15K
HF Energy	-207.470569
Nuclear repulsion energy	157.678010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3698	3698	43.18
2	A₁	3462	3462	0.83
3	A₁	3432	3432	11.52
4	A₁	1574	1574	5.96
5	A₁	1488	1488	9.27
6	A₁	1202	1202	3.48
7	A₁	1127	1127	1.99
8	A₁	1064	1064	11.08
9	A₁	903	903	0.01
10	A₂	889	889	0.00
11	A₂	688	688	0.00
12	A₂	624	624	0.00
13	B₁	841	841	2.31
14	B₁	729	729	49.27
15	B₁	625	625	8.76
16	B₁	367	367	64.05
17	B₂	3449	3449	15.66
18	B₂	3421	3421	2.38
19	B₂	1654	1654	8.05
20	B₂	1525	1525	6.53
21	B₂	1333	1333	1.72
22	B₂	1166	1166	1.01
23	B₂	1096	1096	12.91
24	B₂	895	895	0.39

Atom	y (Å)	z (Å)
N1	0.000	1.147
H2	0.000	2.194
C3	1.155	0.329
C4	-1.155	0.329
C5	0.721	-0.997
C6	-0.721	-0.997
H7	2.158	0.777
H8	-2.158	0.777
H9	1.372	-1.881
H10	-1.372	-1.881

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0476	1.4151	1.4151	2.2614	2.2614	2.1896	2.1896	3.3241	3.3241
H2	1.0476		2.1940	2.1940	3.2714	3.2714	2.5819	2.5819	4.3001	4.3001
C3	1.4151	2.1940		2.3095	1.3947	2.2969	1.0990	3.3431	2.2207	3.3566
C4	1.4151	2.1940	2.3095		2.2969	1.3947	3.3431	1.0990	3.3566	2.2207
C5	2.2614	3.2714	1.3947	2.2969		1.4421	2.2829	3.3818	1.0980	2.2719
C6	2.2614	3.2714	2.2969	1.3947	1.4421		3.3818	2.2829	2.2719	1.0980
H7	2.1896	2.5819	1.0990	3.3431	2.2829	3.3818		4.3164	2.7723	4.4188
H8	2.1896	2.5819	3.3431	1.0990	3.3818	2.2829	4.3164		4.4188	2.7723
H9	3.3241	4.3001	2.2207	3.3566	1.0980	2.2719	2.7723	4.4188		2.7432
H10	3.3241	4.3001	3.3566	2.2207	2.2719	1.0980	4.4188	2.7723	2.7432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.192	N1	C3	H7	120.618
N1	C4	C6	107.192	N1	C4	H8	120.618
H2	N1	C3	125.309	H2	N1	C4	125.309
C3	N1	C4	109.381	C3	C5	C6	108.117
C3	C5	H9	125.551	C4	C6	C5	108.117
C4	C6	H10	125.551	C5	C3	H7	132.190
C5	C6	H10	126.332	C6	C4	H8	132.190
C6	C5	H9	126.332

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B97D3/STO-3G

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	-0.251
2	H	0.221
3	C	-0.021
4	C	-0.021
5	C	-0.113
6	C	-0.113
7	H	0.079
8	H	0.079
9	H	0.071
10	H	0.071

<r²>	87.026
(<r²>)^1/2	9.329

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)