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	hartrees
Energy at 0K	-210.111943
Energy at 298.15K
HF Energy	-210.111943
Nuclear repulsion energy	160.929185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3703	3703	85.06
2	A₁	3296	3296	0.41
3	A₁	3256	3256	0.49
4	A₁	1517	1517	13.03
5	A₁	1444	1444	2.49
6	A₁	1195	1195	4.26
7	A₁	1091	1091	8.46
8	A₁	1038	1038	29.99
9	A₁	896	896	0.36
10	A₂	897	897	0.00
11	A₂	707	707	0.00
12	A₂	628	628	0.00
13	B₁	852	852	4.01
14	B₁	744	744	153.54
15	B₁	648	648	0.04
16	B₁	541	541	79.56
17	B₂	3282	3282	2.37
18	B₂	3253	3253	0.26
19	B₂	1594	1594	1.78
20	B₂	1484	1484	5.45
21	B₂	1298	1298	2.05
22	B₂	1154	1154	4.33
23	B₂	1070	1070	23.62
24	B₂	873	873	1.50

Atom	y (Å)	z (Å)
N1	0.000	1.118
H2	0.000	2.126
C3	1.123	0.333
C4	-1.123	0.333
C5	0.712	-0.983
C6	-0.712	-0.983
H7	2.114	0.769
H8	-2.114	0.769
H9	1.364	-1.849
H10	-1.364	-1.849

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0071	1.3701	1.3701	2.2185	2.2185	2.1426	2.1426	3.2657	3.2657
H2	1.0071		2.1152	2.1152	3.1887	3.1887	2.5117	2.5117	4.2018	4.2018
C3	1.3701	2.1152		2.2450	1.3779	2.2576	1.0832	3.2658	2.1948	3.3080
C4	1.3701	2.1152	2.2450		2.2576	1.3779	3.2658	1.0832	3.3080	2.1948
C5	2.2185	3.1887	1.3779	2.2576		1.4245	2.2435	3.3251	1.0841	2.2500
C6	2.2185	3.1887	2.2576	1.3779	1.4245		3.3251	2.2435	2.2500	1.0841
H7	2.1426	2.5117	1.0832	3.2658	2.2435	3.3251		4.2279	2.7230	4.3533
H8	2.1426	2.5117	3.2658	1.0832	3.3251	2.2435	4.2279		4.3533	2.7230
H9	3.2657	4.2018	2.1948	3.3080	1.0841	2.2500	2.7230	4.3533		2.7287
H10	3.2657	4.2018	3.3080	2.1948	2.2500	1.0841	4.3533	2.7230	2.7287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.667	N1	C3	H7	121.256
N1	C4	C6	107.667	N1	C4	H8	121.256
H2	N1	C3	124.989	H2	N1	C4	124.989
C3	N1	C4	110.022	C3	C5	C6	107.322
C3	C5	H9	125.699	C4	C6	C5	107.322
C4	C6	H10	125.699	C5	C3	H7	131.076
C5	C6	H10	126.979	C6	C4	H8	131.076
C6	C5	H9	126.979

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: M06-2X/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	-0.017
2	H	-0.154
3	C	0.264
4	C	0.264
5	C	0.875
6	C	0.875
7	H	-0.505
8	H	-0.505
9	H	-0.549
10	H	-0.549

<r²>	85.860
(<r²>)^1/2	9.266

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)