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	hartrees
Energy at 0K	-209.981768
Energy at 298.15K
HF Energy	-209.736479
Nuclear repulsion energy	160.225759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3684	3545	69.12
2	A₁	3296	3172	0.03
3	A₁	3274	3151	2.39
4	A₁	1499	1442	11.11
5	A₁	1426	1373	2.41
6	A₁	1171	1127	2.30
7	A₁	1092	1051	6.50
8	A₁	1033	994	30.91
9	A₁	893	859	0.21
10	A₂	852	820	0.00
11	A₂	690	664	0.00
12	A₂	623	599	0.00
13	B₁	821	790	0.12
14	B₁	729	701	171.18
15	B₁	639	615	0.01
16	B₁	505	486	67.03
17	B₂	3290	3166	1.76
18	B₂	3263	3140	2.54
19	B₂	1567	1507	1.19
20	B₂	1461	1406	6.60
21	B₂	1303	1254	1.30
22	B₂	1154	1111	2.57
23	B₂	1063	1023	24.99
24	B₂	871	838	1.48

Atom	y (Å)	z (Å)
N1	0.000	1.124
H2	0.000	2.132
C3	1.129	0.335
C4	-1.129	0.335
C5	0.714	-0.988
C6	-0.714	-0.988
H7	2.121	0.772
H8	-2.121	0.772
H9	1.367	-1.855
H10	-1.367	-1.855

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0081	1.3774	1.3774	2.2295	2.2295	2.1498	2.1498	3.2777	3.2777
H2	1.0081		2.1225	2.1225	3.2007	3.2007	2.5197	2.5197	4.2150	4.2150
C3	1.3774	2.1225		2.2574	1.3858	2.2685	1.0840	3.2787	2.2025	3.3201
C4	1.3774	2.1225	2.2574		2.2685	1.3858	3.2787	1.0840	3.3201	2.2025
C5	2.2295	3.2007	1.3858	2.2685		1.4290	2.2523	3.3367	1.0852	2.2549
C6	2.2295	3.2007	2.2685	1.3858	1.4290		3.3367	2.2523	2.2549	1.0852
H7	2.1498	2.5197	1.0840	3.2787	2.2523	3.3367		4.2415	2.7325	4.3661
H8	2.1498	2.5197	3.2787	1.0840	3.3367	2.2523	4.2415		4.3661	2.7325
H9	3.2777	4.2150	2.2025	3.3201	1.0852	2.2549	2.7325	4.3661		2.7341
H10	3.2777	4.2150	3.3201	2.2025	2.2549	1.0852	4.3661	2.7325	2.7341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.578	N1	C3	H7	121.260
N1	C4	C6	107.578	N1	C4	H8	121.260
H2	N1	C3	124.970	H2	N1	C4	124.970
C3	N1	C4	110.060	C3	C5	C6	107.392
C3	C5	H9	125.645	C4	C6	C5	107.392
C4	C6	H10	125.645	C5	C3	H7	131.161
C5	C6	H10	126.963	C6	C4	H8	131.161
C6	C5	H9	126.963

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)