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	hartrees
Energy at 0K	-207.647565
Energy at 298.15K	-207.654133
HF Energy	-207.647565
Nuclear repulsion energy	161.620338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3857	3493	96.42
2	A₁	3464	3137	0.10
3	A₁	3436	3112	4.47
4	A₁	1612	1460	9.72
5	A₁	1518	1375	9.25
6	A₁	1256	1137	0.42
7	A₁	1143	1035	23.88
8	A₁	1091	988	32.87
9	A₁	1002	907	1.83
10	A₂	1077	976	0.00
11	A₂	877	794	0.00
12	A₂	699	633	0.00
13	B₁	1048	949	1.18
14	B₁	868	786	122.29
15	B₁	697	631	8.75
16	B₁	693	628	204.99
17	B₂	3454	3128	7.04
18	B₂	3425	3101	3.30
19	B₂	1716	1554	15.00
20	B₂	1554	1408	11.44
21	B₂	1440	1304	0.05
22	B₂	1255	1136	0.28
23	B₂	1146	1038	23.08
24	B₂	991	897	1.61

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.116
C3	1.122	0.324
C4	-1.122	0.324
C5	0.716	-0.973
C6	-0.716	-0.973
H7	2.102	0.742
H8	-2.102	0.742
H9	1.349	-1.831
H10	-1.349	-1.831

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9942	1.3765	1.3765	2.2145	2.2145	2.1360	2.1360	3.2470	3.2470
H2	0.9942		2.1141	2.1141	3.1716	3.1716	2.5114	2.5114	4.1718	4.1718
C3	1.3765	2.1141		2.2434	1.3597	2.2497	1.0652	3.2504	2.1676	3.2790
C4	1.3765	2.1141	2.2434		2.2497	1.3597	3.2504	1.0652	3.2790	2.1676
C5	2.2145	3.1716	1.3597	2.2497		1.4320	2.2049	3.2987	1.0662	2.2363
C6	2.2145	3.1716	2.2497	1.3597	1.4320		3.2987	2.2049	2.2363	1.0662
H7	2.1360	2.5114	1.0652	3.2504	2.2049	3.2987		4.2036	2.6807	4.3045
H8	2.1360	2.5114	3.2504	1.0652	3.2987	2.2049	4.2036		4.3045	2.6807
H9	3.2470	4.1718	2.1676	3.2790	1.0662	2.2363	2.6807	4.3045		2.6982
H10	3.2470	4.1718	3.2790	2.1676	2.2363	1.0662	4.3045	2.6807	2.6982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.061	N1	C3	H7	121.518
N1	C4	C6	108.061	N1	C4	H8	121.518
H2	N1	C3	125.421	H2	N1	C4	125.421
C3	N1	C4	109.159	C3	C5	C6	107.360
C3	C5	H9	126.214	C4	C6	C5	107.360
C4	C6	H10	126.214	C5	C3	H7	130.421
C5	C6	H10	126.426	C6	C4	H8	130.421
C6	C5	H9	126.426

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HF/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	-0.871
2	H	0.366
3	C	0.103
4	C	0.103
5	C	-0.327
6	C	-0.327
7	H	0.249
8	H	0.249
9	H	0.227
10	H	0.227

	x	y	z	Total
	0.000	0.000	1.923	1.923
CHELPG	0.000	0.000	1.902	1.902
AIM
ESP	0.000	0.000	1.916	1.916

<r²>	84.972
(<r²>)^1/2	9.218

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)