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	hartrees
Energy at 0K	-210.060644
Energy at 298.15K
HF Energy	-210.060644
Nuclear repulsion energy	159.773348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3610	3610	48.03
2	A₁	3223	3223	0.11
3	A₁	3201	3201	6.59
4	A₁	1460	1460	10.47
5	A₁	1390	1390	1.69
6	A₁	1154	1154	2.55
7	A₁	1069	1069	5.25
8	A₁	1008	1008	30.10
9	A₁	880	880	0.20
10	A₂	823	823	0.00
11	A₂	650	650	0.00
12	A₂	609	609	0.00
13	B₁	783	783	0.68
14	B₁	698	698	169.80
15	B₁	624	624	0.15
16	B₁	481	481	58.47
17	B₂	3217	3217	6.65
18	B₂	3189	3189	3.21
19	B₂	1531	1531	0.72
20	B₂	1417	1417	5.45
21	B₂	1267	1267	1.22
22	B₂	1128	1128	2.43
23	B₂	1036	1036	26.07
24	B₂	862	862	1.16

Atom	y (Å)	z (Å)
N1	0.000	1.127
H2	0.000	2.137
C3	1.133	0.336
C4	-1.133	0.336
C5	0.716	-0.990
C6	-0.716	-0.990
H7	2.128	0.776
H8	-2.128	0.776
H9	1.370	-1.861
H10	-1.370	-1.861

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0105	1.3818	1.3818	2.2344	2.2344	2.1563	2.1563	3.2865	3.2865
H2	1.0105		2.1281	2.1281	3.2080	3.2080	2.5259	2.5259	4.2261	4.2261
C3	1.3818	2.1281		2.2660	1.3898	2.2749	1.0875	3.2901	2.2093	3.3298
C4	1.3818	2.1281	2.2660		2.2749	1.3898	3.2901	1.0875	3.3298	2.2093
C5	2.2344	3.2080	1.3898	2.2749		1.4314	2.2607	3.3469	1.0891	2.2598
C6	2.2344	3.2080	2.2749	1.3898	1.4314		3.3469	2.2607	2.2598	1.0891
H7	2.1563	2.5259	1.0875	3.2901	2.2607	3.3469		4.2551	2.7434	4.3797
H8	2.1563	2.5259	3.2901	1.0875	3.3469	2.2607	4.2551		4.3797	2.7434
H9	3.2865	4.2261	2.2093	3.3298	1.0891	2.2598	2.7434	4.3797		2.7391
H10	3.2865	4.2261	3.3298	2.2093	2.2598	1.0891	4.3797	2.7434	2.7391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.447	N1	C3	H7	121.214
N1	C4	C6	107.447	N1	C4	H8	121.214
H2	N1	C3	124.919	H2	N1	C4	124.919
C3	N1	C4	110.161	C3	C5	C6	107.472
C3	C5	H9	125.633	C4	C6	C5	107.472
C4	C6	H10	125.633	C5	C3	H7	131.339
C5	C6	H10	126.895	C6	C4	H8	131.339
C6	C5	H9	126.895

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B97D3/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	-0.071
2	H	-0.153
3	C	0.204
4	C	0.204
5	C	0.941
6	C	0.941
7	H	-0.501
8	H	-0.501
9	H	-0.533
10	H	-0.533

<r²>	86.909
(<r²>)^1/2	9.323

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)