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	hartrees
Energy at 0K	-210.107910
Energy at 298.15K	-210.113989
HF Energy	-210.107910
Nuclear repulsion energy	160.758116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3684	3555	68.09
2	A₁	3285	3170	0.10
3	A₁	3263	3149	3.20
4	A₁	1513	1460	8.73
5	A₁	1440	1390	2.23
6	A₁	1191	1149	3.50
7	A₁	1092	1054	8.39
8	A₁	1033	996	26.98
9	A₁	891	860	0.06
10	A₂	881	850	0.00
11	A₂	688	664	0.00
12	A₂	629	607	0.00
13	B₁	831	802	1.49
14	B₁	730	705	126.64
15	B₁	644	622	0.64
16	B₁	486	469	65.49
17	B₂	3279	3164	3.05
18	B₂	3251	3138	2.48
19	B₂	1584	1529	2.53
20	B₂	1484	1432	4.19
21	B₂	1293	1248	2.39
22	B₂	1158	1118	3.17
23	B₂	1062	1025	26.38
24	B₂	868	838	1.04

Atom	y (Å)	z (Å)
N1	0.000	1.120
H2	0.000	2.129
C3	1.123	0.334
C4	-1.123	0.334
C5	0.712	-0.984
C6	-0.712	-0.984
H7	2.117	0.772
H8	-2.117	0.772
H9	1.366	-1.853
H10	-1.366	-1.853

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0094	1.3704	1.3704	2.2208	2.2208	2.1455	2.1455	3.2714	3.2714
H2	1.0094		2.1174	2.1174	3.1933	3.1933	2.5146	2.5146	4.2097	4.2097
C3	1.3704	2.1174		2.2456	1.3804	2.2589	1.0867	3.2695	2.2004	3.3128
C4	1.3704	2.1174	2.2456		2.2589	1.3804	3.2695	1.0867	3.3128	2.2004
C5	2.2208	3.1933	1.3804	2.2589		1.4237	2.2492	3.3298	1.0875	2.2519
C6	2.2208	3.1933	2.2589	1.3804	1.4237		3.3298	2.2492	2.2519	1.0875
H7	2.1455	2.5146	1.0867	3.2695	2.2492	3.3298		4.2343	2.7307	4.3613
H8	2.1455	2.5146	3.2695	1.0867	3.3298	2.2492	4.2343		4.3613	2.7307
H9	3.2714	4.2097	2.2004	3.3128	1.0875	2.2519	2.7307	4.3613		2.7311
H10	3.2714	4.2097	3.3128	2.2004	2.2519	1.0875	4.3613	2.7307	2.7311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.665	N1	C3	H7	121.230
N1	C4	C6	107.665	N1	C4	H8	121.230
H2	N1	C3	124.984	H2	N1	C4	124.984
C3	N1	C4	110.031	C3	C5	C6	107.320
C3	C5	H9	125.734	C4	C6	C5	107.320
C4	C6	H10	125.734	C5	C3	H7	131.106
C5	C6	H10	126.946	C6	C4	H8	131.106
C6	C5	H9	126.946

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3PW91/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	-0.081
2	H	0.100
3	C	0.038
4	C	0.038
5	C	-0.056
6	C	-0.056
7	H	0.017
8	H	0.017
9	H	-0.009
10	H	-0.009

<r²>	85.520
(<r²>)^1/2	9.248

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)