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	hartrees
Energy at 0K	-208.936292
Energy at 298.15K	-208.942533
HF Energy	-208.936292
Nuclear repulsion energy	160.169178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3634	3493	67.72
2	A₁	3312	3183	0.04
3	A₁	3285	3158	2.65
4	A₁	1490	1432	3.40
5	A₁	1414	1359	7.30
6	A₁	1171	1125	1.18
7	A₁	1112	1069	6.64
8	A₁	1040	1000	30.70
9	A₁	930	894	0.48
10	A₂	918	883	0.00
11	A₂	728	700	0.00
12	A₂	644	619	0.00
13	B₁	877	843	2.59
14	B₁	754	724	144.21
15	B₁	652	626	1.01
16	B₁	610	586	143.13
17	B₂	3301	3173	2.75
18	B₂	3274	3147	2.08
19	B₂	1578	1517	11.49
20	B₂	1445	1389	8.68
21	B₂	1331	1279	0.08
22	B₂	1182	1136	1.88
23	B₂	1075	1033	29.56
24	B₂	913	877	0.75

Atom	y (Å)	z (Å)
N1	0.000	1.129
H2	0.000	2.140
C3	1.132	0.331
C4	-1.132	0.331
C5	0.715	-0.985
C6	-0.715	-0.985
H7	2.123	0.753
H8	-2.123	0.753
H9	1.357	-1.852
H10	-1.357	-1.852

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0105	1.3850	1.3850	2.2323	2.2323	2.1566	2.1566	3.2758	3.2758
H2	1.0105		2.1336	2.1336	3.2059	3.2059	2.5363	2.5363	4.2164	4.2164
C3	1.3850	2.1336		2.2638	1.3810	2.2683	1.0774	3.2826	2.1952	3.3107
C4	1.3850	2.1336	2.2638		2.2683	1.3810	3.2826	1.0774	3.3107	2.1952
C5	2.2323	3.2059	1.3810	2.2683		1.4304	2.2370	3.3285	1.0785	2.2459
C6	2.2323	3.2059	2.2683	1.3810	1.4304		3.3285	2.2370	2.2459	1.0785
H7	2.1566	2.5363	1.0774	3.2826	2.2370	3.3285		4.2469	2.7158	4.3471
H8	2.1566	2.5363	3.2826	1.0774	3.3285	2.2370	4.2469		4.3471	2.7158
H9	3.2758	4.2164	2.1952	3.3107	1.0785	2.2459	2.7158	4.3471		2.7130
H10	3.2758	4.2164	3.3107	2.1952	2.2459	1.0785	4.3471	2.7158	2.7130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.622	N1	C3	H7	121.783
N1	C4	C6	107.622	N1	C4	H8	121.783
H2	N1	C3	125.185	H2	N1	C4	125.185
C3	N1	C4	109.630	C3	C5	C6	107.563
C3	C5	H9	125.951	C4	C6	C5	107.563
C4	C6	H10	125.951	C5	C3	H7	130.595
C5	C6	H10	126.487	C6	C4	H8	130.595
C6	C5	H9	126.487

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3PW91/3-21G

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	-0.719
2	H	0.340
3	C	0.044
4	C	0.044
5	C	-0.281
6	C	-0.281
7	H	0.226
8	H	0.226
9	H	0.200
10	H	0.200

<r²>	85.855
(<r²>)^1/2	9.266

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)