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	hartrees
Energy at 0K	-209.828034
Energy at 298.15K
HF Energy	-208.884981
Nuclear repulsion energy	161.904781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3753	3559	76.49
2	A₁	3323	3150	0.35
3	A₁	3298	3126	2.11
4	A₁	1548	1468	9.94
5	A₁	1459	1384	4.21
6	A₁	1199	1137	2.89
7	A₁	1118	1060	11.28
8	A₁	1057	1002	27.21
9	A₁	912	865	0.31
10	A₂	910	862	0.00
11	A₂	737	699	0.00
12	A₂	638	605	0.00
13	B₁	879	833	0.84
14	B₁	769	729	144.16
15	B₁	653	619	0.00
16	B₁	494	468	76.73
17	B₂	3313	3141	3.54
18	B₂	3287	3116	1.86
19	B₂	1619	1535	2.90
20	B₂	1499	1422	8.88
21	B₂	1342	1272	0.86
22	B₂	1185	1124	1.47
23	B₂	1094	1037	19.95
24	B₂	889	843	1.56

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.113
C3	1.116	0.329
C4	-1.116	0.329
C5	0.710	-0.977
C6	-0.710	-0.977
H7	2.097	0.757
H8	-2.097	0.757
H9	1.354	-1.832
H10	-1.354	-1.832

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9980	1.3653	1.3653	2.2089	2.2089	2.1275	2.1275	3.2430	3.2430
H2	0.9980		2.1044	2.1044	3.1702	3.1702	2.4973	2.4973	4.1707	4.1707
C3	1.3653	2.1044		2.2327	1.3674	2.2452	1.0701	3.2419	2.1739	3.2820
C4	1.3653	2.1044	2.2327		2.2452	1.3674	3.2419	1.0701	3.2820	2.1739
C5	2.2089	3.1702	1.3674	2.2452		1.4202	2.2202	3.2995	1.0704	2.2341
C6	2.2089	3.1702	2.2452	1.3674	1.4202		3.2995	2.2202	2.2341	1.0704
H7	2.1275	2.4973	1.0701	3.2419	2.2202	3.2995		4.1943	2.6935	4.3141
H8	2.1275	2.4973	3.2419	1.0701	3.2995	2.2202	4.1943		4.3141	2.6935
H9	3.2430	4.1707	2.1739	3.2820	1.0704	2.2341	2.6935	4.3141		2.7077
H10	3.2430	4.1707	3.2820	2.1739	2.2341	1.0704	4.3141	2.6935	2.7077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.866	N1	C3	H7	121.278
N1	C4	C6	107.866	N1	C4	H8	121.278
H2	N1	C3	125.148	H2	N1	C4	125.148
C3	N1	C4	109.704	C3	C5	C6	107.282
C3	C5	H9	125.749	C4	C6	C5	107.282
C4	C6	H10	125.749	C5	C3	H7	130.856
C5	C6	H10	126.969	C6	C4	H8	130.856
C6	C5	H9	126.969

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCSD=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)