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	hartrees
Energy at 0K	-209.932671
Energy at 298.15K
HF Energy	-209.932671
Nuclear repulsion energy	159.697264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3586	3565	54.64
2	A₁	3211	3191	0.02
3	A₁	3190	3170	2.83
4	A₁	1455	1446	10.05
5	A₁	1391	1383	1.37
6	A₁	1151	1144	2.50
7	A₁	1063	1056	5.11
8	A₁	1005	999	28.82
9	A₁	865	860	0.09
10	A₂	823	818	0.00
11	A₂	655	651	0.00
12	A₂	608	604	0.00
13	B₁	783	778	0.40
14	B₁	698	694	169.10
15	B₁	625	621	0.01
16	B₁	497	494	57.49
17	B₂	3205	3185	2.31
18	B₂	3178	3159	2.28
19	B₂	1523	1514	0.78
20	B₂	1421	1412	4.41
21	B₂	1254	1246	2.01
22	B₂	1123	1116	3.78
23	B₂	1031	1024	26.65
24	B₂	842	837	1.08

Atom	y (Å)	z (Å)
N1	0.000	1.127
H2	0.000	2.142
C3	1.132	0.336
C4	-1.132	0.336
C5	0.715	-0.991
C6	-0.715	-0.991
H7	2.131	0.778
H8	-2.131	0.778
H9	1.372	-1.865
H10	-1.372	-1.865

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0155	1.3806	1.3806	2.2349	2.2349	2.1589	2.1589	3.2908	3.2908
H2	1.0155		2.1313	2.1313	3.2134	3.2134	2.5299	2.5299	4.2351	4.2351
C3	1.3806	2.1313		2.2638	1.3909	2.2743	1.0919	3.2922	2.2139	3.3336
C4	1.3806	2.1313	2.2638		2.2743	1.3909	3.2922	1.0919	3.3336	2.2139
C5	2.2349	3.2134	1.3909	2.2743		1.4303	2.2652	3.3505	1.0932	2.2626
C6	2.2349	3.2134	2.2743	1.3909	1.4303		3.3505	2.2652	2.2626	1.0932
H7	2.1589	2.5299	1.0919	3.2922	2.2652	3.3505		4.2611	2.7491	4.3874
H8	2.1589	2.5299	3.2922	1.0919	3.3505	2.2652	4.2611		4.3874	2.7491
H9	3.2908	4.2351	2.2139	3.3336	1.0932	2.2626	2.7491	4.3874		2.7439
H10	3.2908	4.2351	3.3336	2.2139	2.2626	1.0932	4.3874	2.7491	2.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.488	N1	C3	H7	121.221
N1	C4	C6	107.488	N1	C4	H8	121.221
H2	N1	C3	124.925	H2	N1	C4	124.925
C3	N1	C4	110.150	C3	C5	C6	107.437
C3	C5	H9	125.634	C4	C6	C5	107.437
C4	C6	H10	125.634	C5	C3	H7	131.290
C5	C6	H10	126.930	C6	C4	H8	131.290
C6	C5	H9	126.930

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.075
2	H	-0.149
3	C	0.193
4	C	0.193
5	C	0.950
6	C	0.950
7	H	-0.499
8	H	-0.499
9	H	-0.532
10	H	-0.532

<r²>	87.042
(<r²>)^1/2	9.330

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)