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	hartrees
Energy at 0K	-208.873350
Energy at 298.15K
HF Energy	-208.873350
Nuclear repulsion energy	159.238868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3559	3559	50.20
2	A₁	3255	3255	0.36
3	A₁	3228	3228	6.12
4	A₁	1448	1448	2.74
5	A₁	1372	1372	6.43
6	A₁	1142	1142	0.82
7	A₁	1086	1086	4.67
8	A₁	1011	1011	29.00
9	A₁	912	912	0.47
10	A₂	865	865	0.00
11	A₂	670	670	0.00
12	A₂	625	625	0.00
13	B₁	820	820	5.29
14	B₁	713	713	144.05
15	B₁	631	631	0.04
16	B₁	549	549	118.51
17	B₂	3243	3243	7.96
18	B₂	3218	3218	2.20
19	B₂	1535	1535	9.77
20	B₂	1399	1399	8.53
21	B₂	1295	1295	0.01
22	B₂	1150	1150	0.73
23	B₂	1043	1043	27.07
24	B₂	901	901	0.48

Atom	y (Å)	z (Å)
N1	0.000	1.136
H2	0.000	2.150
C3	1.141	0.333
C4	-1.141	0.333
C5	0.719	-0.991
C6	-0.719	-0.991
H7	2.134	0.758
H8	-2.134	0.758
H9	1.361	-1.861
H10	-1.361	-1.861

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0139	1.3956	1.3956	2.2451	2.2451	2.1671	2.1671	3.2917	3.2917
H2	1.0139		2.1460	2.1460	3.2220	3.2220	2.5477	2.5477	4.2358	4.2358
C3	1.3956	2.1460		2.2820	1.3891	2.2824	1.0804	3.3025	2.2047	3.3273
C4	1.3956	2.1460	2.2820		2.2824	1.3891	3.3025	1.0804	3.3273	2.2047
C5	2.2451	3.2220	1.3891	2.2824		1.4372	2.2500	3.3461	1.0816	2.2542
C6	2.2451	3.2220	2.2824	1.3891	1.4372		3.3461	2.2500	2.2542	1.0816
H7	2.1671	2.5477	1.0804	3.3025	2.2500	3.3461		4.2679	2.7311	4.3674
H8	2.1671	2.5477	3.3025	1.0804	3.3461	2.2500	4.2679		4.3674	2.7311
H9	3.2917	4.2358	2.2047	3.3273	1.0816	2.2542	2.7311	4.3674		2.7216
H10	3.2917	4.2358	3.3273	2.2047	2.2542	1.0816	4.3674	2.7311	2.7216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.456	N1	C3	H7	121.637
N1	C4	C6	107.456	N1	C4	H8	121.637
H2	N1	C3	125.157	H2	N1	C4	125.157
C3	N1	C4	109.685	C3	C5	C6	107.702
C3	C5	H9	125.876	C4	C6	C5	107.702
C4	C6	H10	125.876	C5	C3	H7	130.908
C5	C6	H10	126.422	C6	C4	H8	130.908
C6	C5	H9	126.422

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B97D3/3-21G*

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	-0.682
2	H	0.323
3	C	0.052
4	C	0.052
5	C	-0.253
6	C	-0.253
7	H	0.204
8	H	0.204
9	H	0.177
10	H	0.177

<r²>	86.674
(<r²>)^1/2	9.310

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)