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	hartrees
Energy at 0K	-209.663762
Energy at 298.15K
HF Energy	-208.831423
Nuclear repulsion energy	161.144275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3758	3560	76.50
2	A₁	3318	3144	0.29
3	A₁	3296	3122	1.95
4	A₁	1536	1455	9.08
5	A₁	1445	1369	5.13
6	A₁	1187	1125	2.80
7	A₁	1112	1054	11.11
8	A₁	1051	996	24.27
9	A₁	901	854	0.19
10	A₂	876	830	0.00
11	A₂	718	680	0.00
12	A₂	627	594	0.00
13	B₁	844	800	2.16
14	B₁	761	721	115.19
15	B₁	644	610	0.59
16	B₁	463	438	75.82
17	B₂	3310	3136	3.47
18	B₂	3285	3112	1.87
19	B₂	1612	1527	5.30
20	B₂	1494	1415	10.99
21	B₂	1330	1260	1.35
22	B₂	1185	1122	1.53
23	B₂	1091	1033	17.40
24	B₂	878	832	1.31

Atom	y (Å)	z (Å)
N1	0.000	1.119
H2	0.000	2.121
C3	1.122	0.330
C4	-1.122	0.330
C5	0.714	-0.981
C6	-0.714	-0.981
H7	2.106	0.767
H8	-2.106	0.767
H9	1.361	-1.843
H10	-1.361	-1.843

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0019	1.3716	1.3716	2.2181	2.2181	2.1353	2.1353	3.2600	3.2600
H2	1.0019		2.1136	2.1136	3.1831	3.1831	2.5038	2.5038	4.1913	4.1913
C3	1.3716	2.1136		2.2433	1.3726	2.2555	1.0773	3.2573	2.1859	3.2993
C4	1.3716	2.1136	2.2433		2.2555	1.3726	3.2573	1.0773	3.2993	2.1859
C5	2.2181	3.1831	1.3726	2.2555		1.4280	2.2347	3.3180	1.0780	2.2472
C6	2.2181	3.1831	2.2555	1.3726	1.4280		3.3180	2.2347	2.2472	1.0780
H7	2.1353	2.5038	1.0773	3.2573	2.2347	3.3180		4.2123	2.7143	4.3400
H8	2.1353	2.5038	3.2573	1.0773	3.3180	2.2347	4.2123		4.3400	2.7143
H9	3.2600	4.1913	2.1859	3.2993	1.0780	2.2472	2.7143	4.3400		2.7226
H10	3.2600	4.1913	3.2993	2.1859	2.2472	1.0780	4.3400	2.7143	2.7226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.863	N1	C3	H7	120.904
N1	C4	C6	107.863	N1	C4	H8	120.904
H2	N1	C3	125.139	H2	N1	C4	125.139
C3	N1	C4	109.721	C3	C5	C6	107.276
C3	C5	H9	125.823	C4	C6	C5	107.276
C4	C6	H10	125.823	C5	C3	H7	131.233
C5	C6	H10	126.901	C6	C4	H8	131.233
C6	C5	H9	126.901

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: QCISD/6-31G(2df,p)

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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All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)