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	hartrees
Energy at 0K	-209.590708
Energy at 298.15K
HF Energy	-208.836176
Nuclear repulsion energy	159.606164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3703	3587	70.03
2	A₁	3292	3189	0.12
3	A₁	3269	3166	2.89
4	A₁	1513	1465	15.23
5	A₁	1434	1390	2.51
6	A₁	1172	1135	3.10
7	A₁	1089	1055	9.65
8	A₁	1033	1000	29.27
9	A₁	892	864	0.33
10	A₂	835	809	0.00
11	A₂	699	677	0.00
12	A₂	611	592	0.00
13	B₁	824	799	0.00
14	B₁	734	711	165.61
15	B₁	628	609	0.02
16	B₁	463	448	70.03
17	B₂	3285	3183	3.23
18	B₂	3257	3155	2.77
19	B₂	1585	1535	1.00
20	B₂	1475	1429	9.05
21	B₂	1305	1264	1.15
22	B₂	1157	1120	1.65
23	B₂	1068	1035	18.56
24	B₂	869	841	1.72

Atom	y (Å)	z (Å)
N1	0.000	1.129
H2	0.000	2.138
C3	1.132	0.335
C4	-1.132	0.335
C5	0.720	-0.991
C6	-0.720	-0.991
H7	2.128	0.774
H8	-2.128	0.774
H9	1.376	-1.861
H10	-1.376	-1.861

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0093	1.3830	1.3830	2.2388	2.2388	2.1579	2.1579	3.2914	3.2914
H2	1.0093		2.1294	2.1294	3.2109	3.2109	2.5283	2.5283	4.2295	4.2295
C3	1.3830	2.1294		2.2647	1.3882	2.2781	1.0885	3.2902	2.2095	3.3336
C4	1.3830	2.1294	2.2647		2.2781	1.3882	3.2902	1.0885	3.3336	2.2095
C5	2.2388	3.2109	1.3882	2.2781		1.4406	2.2574	3.3509	1.0896	2.2695
C6	2.2388	3.2109	2.2781	1.3882	1.4406		3.3509	2.2574	2.2695	1.0896
H7	2.1579	2.5283	1.0885	3.2902	2.2574	3.3509		4.2569	2.7403	4.3842
H8	2.1579	2.5283	3.2902	1.0885	3.3509	2.2574	4.2569		4.3842	2.7403
H9	3.2914	4.2295	2.2095	3.3336	1.0896	2.2695	2.7403	4.3842		2.7513
H10	3.2914	4.2295	3.3336	2.2095	2.2695	1.0896	4.3842	2.7403	2.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.774	N1	C3	H7	121.189
N1	C4	C6	107.774	N1	C4	H8	121.189
H2	N1	C3	125.040	H2	N1	C4	125.040
C3	N1	C4	109.920	C3	C5	C6	107.266
C3	C5	H9	125.758	C4	C6	C5	107.266
C4	C6	H10	125.758	C5	C3	H7	131.037
C5	C6	H10	126.976	C6	C4	H8	131.037
C6	C5	H9	126.976

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: QCISD/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)