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	hartrees
Energy at 0K	-210.023282
Energy at 298.15K	-210.029536
HF Energy	-210.023282
Nuclear repulsion energy	160.681592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3730	3558	54.74
2	A₁	3334	3180	0.04
3	A₁	3306	3153	6.13
4	A₁	1524	1454	9.33
5	A₁	1460	1392	5.28
6	A₁	1192	1137	2.50
7	A₁	1127	1074	5.99
8	A₁	1059	1010	33.03
9	A₁	917	875	0.42
10	A₂	926	883	0.00
11	A₂	730	696	0.00
12	A₂	641	611	0.00
13	B₁	874	834	4.85
14	B₁	756	721	129.23
15	B₁	653	623	36.23
16	B₁	629	600	115.20
17	B₂	3326	3172	5.92
18	B₂	3292	3140	3.96
19	B₂	1613	1539	8.02
20	B₂	1487	1418	10.52
21	B₂	1347	1284	1.10
22	B₂	1201	1146	3.01
23	B₂	1096	1045	25.82
24	B₂	895	854	1.15

Atom	y (Å)	z (Å)
N1	0.000	1.124
H2	0.000	2.128
C3	1.128	0.331
C4	-1.128	0.331
C5	0.712	-0.983
C6	-0.712	-0.983
H7	2.116	0.759
H8	-2.116	0.759
H9	1.354	-1.849
H10	-1.354	-1.849

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0038	1.3790	1.3790	2.2240	2.2240	2.1476	2.1476	3.2667	3.2667
H2	1.0038		2.1216	2.1216	3.1912	3.1912	2.5207	2.5207	4.2008	4.2008
C3	1.3790	2.1216		2.2565	1.3782	2.2614	1.0765	3.2725	2.1915	3.3036
C4	1.3790	2.1216	2.2565		2.2614	1.3782	3.2725	1.0765	3.3036	2.1915
C5	2.2240	3.1912	1.3782	2.2614		1.4245	2.2367	3.3215	1.0779	2.2405
C6	2.2240	3.1912	2.2614	1.3782	1.4245		3.3215	2.2367	2.2405	1.0779
H7	2.1476	2.5207	1.0765	3.2725	2.2367	3.3215		4.2325	2.7162	4.3406
H8	2.1476	2.5207	3.2725	1.0765	3.3215	2.2367	4.2325		4.3406	2.7162
H9	3.2667	4.2008	2.1915	3.3036	1.0779	2.2405	2.7162	4.3406		2.7083
H10	3.2667	4.2008	3.3036	2.1915	2.2405	1.0779	4.3406	2.7162	2.7083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.533	N1	C3	H7	121.511
N1	C4	C6	107.533	N1	C4	H8	121.511
H2	N1	C3	125.101	H2	N1	C4	125.101
C3	N1	C4	109.798	C3	C5	C6	107.568
C3	C5	H9	125.884	C4	C6	C5	107.568
C4	C6	H10	125.884	C5	C3	H7	130.956
C5	C6	H10	126.548	C6	C4	H8	130.956
C6	C5	H9	126.548

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B1B95/6-31G

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	-0.706
2	H	0.337
3	C	0.077
4	C	0.077
5	C	-0.210
6	C	-0.210
7	H	0.169
8	H	0.169
9	H	0.148
10	H	0.148

<r²>	85.432
(<r²>)^1/2	9.243

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)