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	hartrees
Energy at 0K	-208.103868
Energy at 298.15K	-208.109971
HF Energy	-207.643395
Nuclear repulsion energy	158.944246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3612	3448	71.51
2	A₁	3307	3157	0.05
3	A₁	3281	3132	3.81
4	A₁	1482	1414	2.36
5	A₁	1393	1330	10.76
6	A₁	1158	1105	0.19
7	A₁	1101	1051	7.41
8	A₁	1032	985	24.88
9	A₁	928	886	0.54
10	A₂	803	767	0.00
11	A₂	677	646	0.00
12	A₂	626	598	0.00
13	B₁	802	765	6.34
14	B₁	722	689	151.16
15	B₁	646	617	0.33
16	B₁	564	538	116.34
17	B₂	3297	3147	4.32
18	B₂	3271	3122	1.33
19	B₂	1555	1484	11.05
20	B₂	1438	1372	14.61
21	B₂	1342	1281	0.54
22	B₂	1185	1131	0.02
23	B₂	1064	1016	20.39
24	B₂	914	873	0.74

Atom	y (Å)	z (Å)
N1	0.000	1.141
H2	0.000	2.153
C3	1.143	0.333
C4	-1.143	0.333
C5	0.720	-0.994
C6	-0.720	-0.994
H7	2.135	0.758
H8	-2.135	0.758
H9	1.363	-1.861
H10	-1.363	-1.861

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0122	1.3993	1.3993	2.2526	2.2526	2.1689	2.1689	3.2971	3.2971
H2	1.0122		2.1489	2.1489	3.2280	3.2280	2.5503	2.5503	4.2395	4.2395
C3	1.3993	2.1489		2.2855	1.3925	2.2869	1.0791	3.3049	2.2055	3.3308
C4	1.3993	2.1489	2.2855		2.2869	1.3925	3.3049	1.0791	3.3308	2.2055
C5	2.2526	3.2280	1.3925	2.2869		1.4400	2.2515	3.3492	1.0800	2.2565
C6	2.2526	3.2280	2.2869	1.3925	1.4400		3.3492	2.2515	2.2565	1.0800
H7	2.1689	2.5503	1.0791	3.3049	2.2515	3.3492		4.2696	2.7305	4.3697
H8	2.1689	2.5503	3.3049	1.0791	3.3492	2.2515	4.2696		4.3697	2.7305
H9	3.2971	4.2395	2.2055	3.3308	1.0800	2.2565	2.7305	4.3697		2.7260
H10	3.2971	4.2395	3.3308	2.2055	2.2565	1.0800	4.3697	2.7305	2.7260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.579	N1	C3	H7	121.575
N1	C4	C6	107.579	N1	C4	H8	121.575
H2	N1	C3	125.252	H2	N1	C4	125.252
C3	N1	C4	109.497	C3	C5	C6	107.673
C3	C5	H9	125.788	C4	C6	C5	107.673
C4	C6	H10	125.788	C5	C3	H7	130.846
C5	C6	H10	126.540	C6	C4	H8	130.846
C6	C5	H9	126.540

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)