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	hartrees
Energy at 0K	-209.990543
Energy at 298.15K
HF Energy	-209.990543
Nuclear repulsion energy	161.455088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3713	3566	69.11
2	A₁	3287	3157	0.08
3	A₁	3265	3136	3.49
4	A₁	1519	1459	8.50
5	A₁	1442	1385	3.33
6	A₁	1193	1146	3.29
7	A₁	1103	1059	9.09
8	A₁	1044	1002	29.88
9	A₁	903	867	0.19
10	A₂	887	852	0.00
11	A₂	696	669	0.00
12	A₂	634	609	0.00
13	B₁	841	807	1.50
14	B₁	735	706	157.41
15	B₁	648	623	0.00
16	B₁	495	476	77.63
17	B₂	3281	3151	3.49
18	B₂	3253	3124	2.86
19	B₂	1593	1530	4.05
20	B₂	1485	1426	5.58
21	B₂	1310	1258	1.93
22	B₂	1170	1124	3.69
23	B₂	1074	1031	28.06
24	B₂	880	845	1.39

Atom	y (Å)	z (Å)
N1	0.000	1.116
H2	0.000	2.120
C3	1.119	0.331
C4	-1.119	0.331
C5	0.709	-0.979
C6	-0.709	-0.979
H7	2.107	0.764
H8	-2.107	0.764
H9	1.358	-1.842
H10	-1.358	-1.842

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0041	1.3666	1.3666	2.2120	2.2120	2.1361	2.1361	3.2549	3.2549
H2	1.0041		2.1097	2.1097	3.1794	3.1794	2.5053	2.5053	4.1885	4.1885
C3	1.3666	2.1097		2.2382	1.3733	2.2498	1.0786	3.2550	2.1868	3.2955
C4	1.3666	2.1097	2.2382		2.2498	1.3733	3.2550	1.0786	3.2955	2.1868
C5	2.2120	3.1794	1.3733	2.2498		1.4188	2.2347	3.3125	1.0794	2.2401
C6	2.2120	3.1794	2.2498	1.3733	1.4188		3.3125	2.2347	2.2401	1.0794
H7	2.1361	2.5053	1.0786	3.2550	2.2347	3.3125		4.2139	2.7123	4.3359
H8	2.1361	2.5053	3.2550	1.0786	3.3125	2.2347	4.2139		4.3359	2.7123
H9	3.2549	4.1885	2.1868	3.2955	1.0794	2.2401	2.7123	4.3359		2.7157
H10	3.2549	4.1885	3.2955	2.1868	2.2401	1.0794	4.3359	2.7123	2.7157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.670	N1	C3	H7	121.307
N1	C4	C6	107.670	N1	C4	H8	121.307
H2	N1	C3	125.026	H2	N1	C4	125.026
C3	N1	C4	109.948	C3	C5	C6	107.356
C3	C5	H9	125.723	C4	C6	C5	107.356
C4	C6	H10	125.723	C5	C3	H7	131.023
C5	C6	H10	126.921	C6	C4	H8	131.023
C6	C5	H9	126.921

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HSEh1PBE/6-311G**

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	-0.348
2	H	0.229
3	C	0.051
4	C	0.051
5	C	-0.200
6	C	-0.200
7	H	0.112
8	H	0.112
9	H	0.097
10	H	0.097

<r²>	85.003
(<r²>)^1/2	9.220

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)