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	hartrees
Energy at 0K	-210.021563
Energy at 298.15K
HF Energy	-209.778607
Nuclear repulsion energy	161.125724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3692	3523	71.86
2	A₁	3297	3147	0.03
3	A₁	3277	3127	2.69
4	A₁	1509	1441	9.12
5	A₁	1427	1362	4.47
6	A₁	1175	1121	1.86
7	A₁	1103	1053	8.42
8	A₁	1042	995	32.96
9	A₁	904	863	0.35
10	A₂	770	735	0.00
11	A₂	641	612	0.00
12	A₂	540	516	0.00
13	B₁	779	743	7.28
14	B₁	702	670	174.43
15	B₁	624	596	0.52
16	B₁	392	374	60.26
17	B₂	3291	3141	2.27
18	B₂	3266	3117	2.59
19	B₂	1580	1508	3.21
20	B₂	1460	1393	8.53
21	B₂	1324	1264	0.85
22	B₂	1170	1117	1.98
23	B₂	1075	1026	28.21
24	B₂	884	843	1.66

Atom	y (Å)	z (Å)
N1	0.000	1.120
H2	0.000	2.124
C3	1.123	0.331
C4	-1.123	0.331
C5	0.711	-0.981
C6	-0.711	-0.981
H7	2.109	0.763
H8	-2.109	0.763
H9	1.356	-1.843
H10	-1.356	-1.843

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0044	1.3728	1.3728	2.2179	2.2179	2.1386	2.1386	3.2582	3.2582
H2	1.0044		2.1163	2.1163	3.1856	3.1856	2.5099	2.5099	4.1923	4.1923
C3	1.3728	2.1163		2.2468	1.3752	2.2550	1.0757	3.2607	2.1857	3.2974
C4	1.3728	2.1163	2.2468		2.2550	1.3752	3.2607	1.0757	3.2974	2.1857
C5	2.2179	3.1856	1.3752	2.2550		1.4215	2.2348	3.3150	1.0766	2.2395
C6	2.2179	3.1856	2.2550	1.3752	1.4215		3.3150	2.2348	2.2395	1.0766
H7	2.1386	2.5099	1.0757	3.2607	2.2348	3.3150		4.2171	2.7116	4.3351
H8	2.1386	2.5099	3.2607	1.0757	3.3150	2.2348	4.2171		4.3351	2.7116
H9	3.2582	4.1923	2.1857	3.2974	1.0766	2.2395	2.7116	4.3351		2.7129
H10	3.2582	4.1923	3.2974	2.1857	2.2395	1.0766	4.3351	2.7116	2.7129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.625	N1	C3	H7	121.239
N1	C4	C6	107.625	N1	C4	H8	121.239
H2	N1	C3	125.087	H2	N1	C4	125.087
C3	N1	C4	109.827	C3	C5	C6	107.461
C3	C5	H9	125.686	C4	C6	C5	107.461
C4	C6	H10	125.686	C5	C3	H7	131.136
C5	C6	H10	126.852	C6	C4	H8	131.136
C6	C5	H9	126.852

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP/TZVP

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	-0.143
2	H	0.235
3	C	-0.149
4	C	-0.149
5	C	-0.127
6	C	-0.127
7	H	0.113
8	H	0.113
9	H	0.116
10	H	0.116

<r²>	85.699
(<r²>)^1/2	9.257

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)