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	hartrees
Energy at 0K	-210.019966
Energy at 298.15K
HF Energy	-210.019966
Nuclear repulsion energy	161.742686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3714	3714	70.95
2	A₁	3288	3288	0.01
3	A₁	3266	3266	2.35
4	A₁	1518	1518	8.73
5	A₁	1439	1439	3.13
6	A₁	1193	1193	2.98
7	A₁	1101	1101	8.09
8	A₁	1043	1043	29.10
9	A₁	903	903	0.22
10	A₂	894	894	0.00
11	A₂	705	705	0.00
12	A₂	635	635	0.00
13	B₁	850	850	0.65
14	B₁	740	740	155.80
15	B₁	650	650	0.00
16	B₁	506	506	70.25
17	B₂	3282	3282	1.94
18	B₂	3255	3255	2.44
19	B₂	1590	1590	2.72
20	B₂	1476	1476	5.21
21	B₂	1316	1316	1.70
22	B₂	1168	1168	3.52
23	B₂	1075	1075	26.33
24	B₂	880	880	1.47

Atom	y (Å)	z (Å)
N1	0.000	1.114
H2	0.000	2.116
C3	1.117	0.331
C4	-1.117	0.331
C5	0.708	-0.978
C6	-0.708	-0.978
H7	2.103	0.763
H8	-2.103	0.763
H9	1.356	-1.839
H10	-1.356	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0022	1.3636	1.3636	2.2080	2.2080	2.1323	2.1323	3.2493	3.2493
H2	1.0022		2.1052	2.1052	3.1735	3.1735	2.5006	2.5006	4.1810	4.1810
C3	1.3636	2.1052		2.2336	1.3712	2.2459	1.0771	3.2491	2.1835	3.2903
C4	1.3636	2.1052	2.2336		2.2459	1.3712	3.2491	1.0771	3.2903	2.1835
C5	2.2080	3.1735	1.3712	2.2459		1.4166	2.2311	3.3071	1.0779	2.2369
C6	2.2080	3.1735	2.2459	1.3712	1.4166		3.3071	2.2311	2.2369	1.0779
H7	2.1323	2.5006	1.0771	3.2491	2.2311	3.3071		4.2067	2.7078	4.3292
H8	2.1323	2.5006	3.2491	1.0771	3.3071	2.2311	4.2067		4.3292	2.7078
H9	3.2493	4.1810	2.1835	3.2903	1.0779	2.2369	2.7078	4.3292		2.7122
H10	3.2493	4.1810	3.2903	2.1835	2.2369	1.0779	4.3292	2.7078	2.7122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.682	N1	C3	H7	121.324
N1	C4	C6	107.682	N1	C4	H8	121.324
H2	N1	C3	125.015	H2	N1	C4	125.015
C3	N1	C4	109.971	C3	C5	C6	107.333
C3	C5	H9	125.726	C4	C6	C5	107.333
C4	C6	H10	125.726	C5	C3	H7	130.994
C5	C6	H10	126.942	C6	C4	H8	130.994
C6	C5	H9	126.942

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HSEh1PBE/Def2TZVPP

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	-0.134
2	H	0.172
3	C	-0.091
4	C	-0.091
5	C	-0.178
6	C	-0.178
7	H	0.131
8	H	0.131
9	H	0.120
10	H	0.120

<r²>	84.949
(<r²>)^1/2	9.217

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)