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	hartrees
Energy at 0K	-210.122151
Energy at 298.15K
HF Energy	-210.122151
Nuclear repulsion energy	161.337930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3723	3723	65.14
2	A₁	3288	3288	1.28
3	A₁	3260	3260	1.39
4	A₁	1529	1529	9.90
5	A₁	1445	1445	4.06
6	A₁	1197	1197	3.75
7	A₁	1103	1103	11.51
8	A₁	1046	1046	28.95
9	A₁	904	904	0.36
10	A₂	897	897	0.00
11	A₂	694	694	0.00
12	A₂	634	634	0.00
13	B₁	846	846	7.97
14	B₁	737	737	158.28
15	B₁	647	647	0.14
16	B₁	488	488	94.30
17	B₂	3276	3276	5.18
18	B₂	3256	3256	0.14
19	B₂	1608	1608	5.09
20	B₂	1491	1491	7.80
21	B₂	1316	1316	1.72
22	B₂	1172	1172	3.53
23	B₂	1080	1080	26.03
24	B₂	881	881	1.59

Atom	y (Å)	z (Å)
N1	0.000	1.118
H2	0.000	2.123
C3	1.120	0.330
C4	-1.120	0.330
C5	0.711	-0.980
C6	-0.711	-0.980
H7	2.107	0.765
H8	-2.107	0.765
H9	1.359	-1.842
H10	-1.359	-1.842

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0050	1.3690	1.3690	2.2144	2.2144	2.1359	2.1359	3.2568	3.2568
H2	1.0050		2.1134	2.1134	3.1826	3.1826	2.5062	2.5062	4.1911	4.1911
C3	1.3690	2.1134		2.2401	1.3724	2.2514	1.0780	3.2558	2.1856	3.2964
C4	1.3690	2.1134	2.2401		2.2514	1.3724	3.2558	1.0780	3.2964	2.1856
C5	2.2144	3.1826	1.3724	2.2514		1.4218	2.2341	3.3139	1.0789	2.2426
C6	2.2144	3.1826	2.2514	1.3724	1.4218		3.3139	2.2341	2.2426	1.0789
H7	2.1359	2.5062	1.0780	3.2558	2.2341	3.3139		4.2132	2.7120	4.3369
H8	2.1359	2.5062	3.2558	1.0780	3.3139	2.2341	4.2132		4.3369	2.7120
H9	3.2568	4.1911	2.1856	3.2964	1.0789	2.2426	2.7120	4.3369		2.7185
H10	3.2568	4.1911	3.2964	2.1856	2.2426	1.0789	4.3369	2.7120	2.7185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.754	N1	C3	H7	121.133
N1	C4	C6	107.754	N1	C4	H8	121.133
H2	N1	C3	125.098	H2	N1	C4	125.098
C3	N1	C4	109.803	C3	C5	C6	107.345
C3	C5	H9	125.721	C4	C6	C5	107.345
C4	C6	H10	125.721	C5	C3	H7	131.114
C5	C6	H10	126.935	C6	C4	H8	131.114
C6	C5	H9	126.935

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: M06-2X/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	-0.556
2	H	0.363
3	C	-0.039
4	C	-0.039
5	C	-0.311
6	C	-0.311
7	H	0.232
8	H	0.232
9	H	0.214
10	H	0.214

<r²>	85.189
(<r²>)^1/2	9.230

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)