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	hartrees
Energy at 0K	-210.226080
Energy at 298.15K	-210.232154
HF Energy	-210.226080
Nuclear repulsion energy	160.958200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3675	3553	60.68
2	A₁	3262	3154	0.13
3	A₁	3240	3132	5.17
4	A₁	1501	1451	7.52
5	A₁	1418	1370	4.03
6	A₁	1174	1135	2.45
7	A₁	1093	1056	9.17
8	A₁	1034	1000	30.22
9	A₁	902	872	0.21
10	A₂	878	849	0.00
11	A₂	687	664	0.00
12	A₂	631	610	0.00
13	B₁	831	804	1.83
14	B₁	728	704	149.21
15	B₁	641	620	0.00
16	B₁	475	459	76.72
17	B₂	3256	3148	5.36
18	B₂	3229	3121	3.36
19	B₂	1577	1525	4.15
20	B₂	1456	1408	6.17
21	B₂	1309	1266	1.08
22	B₂	1159	1121	2.20
23	B₂	1067	1031	27.29
24	B₂	881	852	1.34

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.126
C3	1.124	0.331
C4	-1.124	0.331
C5	0.712	-0.982
C6	-0.712	-0.982
H7	2.112	0.763
H8	-2.112	0.763
H9	1.358	-1.846
H10	-1.358	-1.846

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0056	1.3738	1.3738	2.2199	2.2199	2.1416	2.1416	3.2626	3.2626
H2	1.0056		2.1182	2.1182	3.1887	3.1887	2.5132	2.5132	4.1978	4.1978
C3	1.3738	2.1182		2.2483	1.3761	2.2572	1.0779	3.2645	2.1892	3.3017
C4	1.3738	2.1182	2.2483		2.2572	1.3761	3.2645	1.0779	3.3017	2.1892
C5	2.2199	3.1887	1.3761	2.2572		1.4238	2.2371	3.3193	1.0789	2.2433
C6	2.2199	3.1887	2.2572	1.3761	1.4238		3.3193	2.2371	2.2433	1.0789
H7	2.1416	2.5132	1.0779	3.2645	2.2371	3.3193		4.2231	2.7155	4.3413
H8	2.1416	2.5132	3.2645	1.0779	3.3193	2.2371	4.2231		4.3413	2.7155
H9	3.2626	4.1978	2.1892	3.3017	1.0789	2.2433	2.7155	4.3413		2.7168
H10	3.2626	4.1978	3.3017	2.1892	2.2433	1.0789	4.3413	2.7155	2.7168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.654	N1	C3	H7	121.268
N1	C4	C6	107.654	N1	C4	H8	121.268
H2	N1	C3	125.086	H2	N1	C4	125.086
C3	N1	C4	109.828	C3	C5	C6	107.432
C3	C5	H9	125.754	C4	C6	C5	107.432
C4	C6	H10	125.754	C5	C3	H7	131.078
C5	C6	H10	126.814	C6	C4	H8	131.078
C6	C5	H9	126.814

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYP/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	-0.327
2	H	0.222
3	C	0.043
4	C	0.043
5	C	-0.175
6	C	-0.175
7	H	0.099
8	H	0.099
9	H	0.086
10	H	0.086

<r²>	85.546
(<r²>)^1/2	9.249

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)