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	hartrees
Energy at 0K	-210.109221
Energy at 298.15K	-210.115211
HF Energy	-210.109221
Nuclear repulsion energy	160.593551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3621	3566	51.24
2	A₁	3218	3169	0.08
3	A₁	3197	3148	5.52
4	A₁	1462	1440	9.22
5	A₁	1385	1364	2.60
6	A₁	1156	1138	2.35
7	A₁	1073	1056	5.37
8	A₁	1011	996	30.05
9	A₁	888	874	0.26
10	A₂	852	839	0.00
11	A₂	655	645	0.00
12	A₂	615	605	0.00
13	B₁	805	793	2.71
14	B₁	705	694	157.49
15	B₁	627	618	0.00
16	B₁	469	462	63.67
17	B₂	3212	3163	5.41
18	B₂	3186	3138	2.91
19	B₂	1533	1509	1.09
20	B₂	1407	1386	6.16
21	B₂	1278	1258	0.80
22	B₂	1133	1115	1.73
23	B₂	1041	1025	25.68
24	B₂	871	857	1.18

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.128
C3	1.128	0.333
C4	-1.128	0.333
C5	0.712	-0.985
C6	-0.712	-0.985
H7	2.115	0.769
H8	-2.115	0.769
H9	1.360	-1.850
H10	-1.360	-1.850

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0056	1.3767	1.3767	2.2243	2.2243	2.1445	2.1445	3.2685	3.2685
H2	1.0056		2.1201	2.1201	3.1932	3.1932	2.5142	2.5142	4.2037	4.2037
C3	1.3767	2.1201		2.2556	1.3815	2.2631	1.0795	3.2722	2.1948	3.3095
C4	1.3767	2.1201	2.2556		2.2631	1.3815	3.2722	1.0795	3.3095	2.1948
C5	2.2243	3.1932	1.3815	2.2631		1.4246	2.2458	3.3272	1.0806	2.2457
C6	2.2243	3.1932	2.2631	1.3815	1.4246		3.3272	2.2458	2.2457	1.0806
H7	2.1445	2.5142	1.0795	3.2722	2.2458	3.3272		4.2304	2.7253	4.3514
H8	2.1445	2.5142	3.2722	1.0795	3.3272	2.2458	4.2304		4.3514	2.7253
H9	3.2685	4.2037	2.1948	3.3095	1.0806	2.2457	2.7253	4.3514		2.7203
H10	3.2685	4.2037	3.3095	2.1948	2.2457	1.0806	4.3514	2.7253	2.7203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.494	N1	C3	H7	121.170
N1	C4	C6	107.494	N1	C4	H8	121.170
H2	N1	C3	124.997	H2	N1	C4	124.997
C3	N1	C4	110.005	C3	C5	C6	107.503
C3	C5	H9	125.661	C4	C6	C5	107.503
C4	C6	H10	125.661	C5	C3	H7	131.336
C5	C6	H10	126.835	C6	C4	H8	131.336
C6	C5	H9	126.835

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.318
2	H	-0.025
3	C	-0.604
4	C	-0.604
5	C	-0.232
6	C	-0.232
7	H	0.430
8	H	0.430
9	H	0.261
10	H	0.261

<r²>	86.133
(<r²>)^1/2	9.281

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)