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	hartrees
Energy at 0K	-209.531610
Energy at 298.15K
HF Energy	-208.806253
Nuclear repulsion energy	160.834329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3698	3513	65.48
2	A₁	3299	3133	0.16
3	A₁	3276	3112	5.47
4	A₁	1553	1475	10.09
5	A₁	1473	1399	5.70
6	A₁	1200	1140	3.09
7	A₁	1125	1068	11.25
8	A₁	1064	1010	26.70
9	A₁	911	865	0.31
10	A₂	822	781	0.00
11	A₂	685	651	0.00
12	A₂	610	580	0.00
13	B₁	812	771	6.10
14	B₁	737	700	137.18
15	B₁	639	607	0.31
16	B₁	435	414	90.82
17	B₂	3293	3128	7.51
18	B₂	3265	3101	2.69
19	B₂	1632	1550	5.04
20	B₂	1517	1440	13.83
21	B₂	1343	1275	1.44
22	B₂	1197	1137	1.85
23	B₂	1102	1047	19.12
24	B₂	888	844	1.41

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.130
C3	1.124	0.330
C4	-1.124	0.330
C5	0.713	-0.981
C6	-0.713	-0.981
H7	2.115	0.766
H8	-2.115	0.766
H9	1.362	-1.849
H10	-1.362	-1.849

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0092	1.3745	1.3745	2.2203	2.2203	2.1448	2.1448	3.2675	3.2675
H2	1.0092		2.1223	2.1223	3.1925	3.1925	2.5173	2.5173	4.2060	4.2060
C3	1.3745	2.1223		2.2483	1.3744	2.2577	1.0824	3.2684	2.1920	3.3063
C4	1.3745	2.1223	2.2483		2.2577	1.3744	3.2684	1.0824	3.3063	2.1920
C5	2.2203	3.1925	1.3744	2.2577		1.4269	2.2397	3.3245	1.0833	2.2498
C6	2.2203	3.1925	2.2577	1.3744	1.4269		3.3245	2.2397	2.2498	1.0833
H7	2.1448	2.5173	1.0824	3.2684	2.2397	3.3245		4.2303	2.7205	4.3506
H8	2.1448	2.5173	3.2684	1.0824	3.3245	2.2397	4.2303		4.3506	2.7205
H9	3.2675	4.2060	2.1920	3.3063	1.0833	2.2498	2.7205	4.3506		2.7249
H10	3.2675	4.2060	3.3063	2.1920	2.2498	1.0833	4.3506	2.7205	2.7249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.741	N1	C3	H7	121.160
N1	C4	C6	107.741	N1	C4	H8	121.160
H2	N1	C3	125.128	H2	N1	C4	125.128
C3	N1	C4	109.744	C3	C5	C6	107.387
C3	C5	H9	125.806	C4	C6	C5	107.387
C4	C6	H10	125.806	C5	C3	H7	131.099
C5	C6	H10	126.806	C6	C4	H8	131.099
C6	C5	H9	126.806

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCSD=FULL/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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All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)