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	hartrees
Energy at 0K	-210.044432
Energy at 298.15K
HF Energy	-210.044432
Nuclear repulsion energy	160.369605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3636	3636	45.66
2	A₁	3224	3224	0.65
3	A₁	3202	3202	7.37
4	A₁	1470	1470	7.09
5	A₁	1388	1388	3.28
6	A₁	1158	1158	2.59
7	A₁	1082	1082	4.95
8	A₁	1017	1017	24.71
9	A₁	884	884	0.09
10	A₂	827	827	0.00
11	A₂	637	637	0.00
12	A₂	611	611	0.00
13	B₁	776	776	12.39
14	B₁	705	705	99.62
15	B₁	625	625	1.69
16	B₁	447	447	58.93
17	B₂	3216	3216	10.10
18	B₂	3191	3191	2.53
19	B₂	1541	1541	3.73
20	B₂	1420	1420	6.27
21	B₂	1273	1273	1.58
22	B₂	1142	1142	1.77
23	B₂	1048	1048	21.77
24	B₂	865	865	0.87

Atom	y (Å)	z (Å)
N1	0.000	1.123
H2	0.000	2.130
C3	1.129	0.333
C4	-1.129	0.333
C5	0.714	-0.986
C6	-0.714	-0.986
H7	2.117	0.776
H8	-2.117	0.776
H9	1.363	-1.853
H10	-1.363	-1.853

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0068	1.3781	1.3781	2.2266	2.2266	2.1449	2.1449	3.2732	3.2732
H2	1.0068		2.1220	2.1220	3.1966	3.1966	2.5127	2.5127	4.2095	4.2095
C3	1.3781	2.1220		2.2588	1.3834	2.2667	1.0818	3.2760	2.1987	3.3153
C4	1.3781	2.1220	2.2588		2.2667	1.3834	3.2760	1.0818	3.3153	2.1987
C5	2.2266	3.1966	1.3834	2.2667		1.4273	2.2521	3.3338	1.0830	2.2502
C6	2.2266	3.1966	2.2667	1.3834	1.4273		3.3338	2.2521	2.2502	1.0830
H7	2.1449	2.5127	1.0818	3.2760	2.2521	3.3338		4.2332	2.7345	4.3607
H8	2.1449	2.5127	3.2760	1.0818	3.3338	2.2521	4.2332		4.3607	2.7345
H9	3.2732	4.2095	2.1987	3.3153	1.0830	2.2502	2.7345	4.3607		2.7257
H10	3.2732	4.2095	3.3153	2.1987	2.2502	1.0830	4.3607	2.7345	2.7257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.475	N1	C3	H7	120.902
N1	C4	C6	107.475	N1	C4	H8	120.902
H2	N1	C3	124.963	H2	N1	C4	124.963
C3	N1	C4	110.074	C3	C5	C6	107.488
C3	C5	H9	125.683	C4	C6	C5	107.488
C4	C6	H10	125.683	C5	C3	H7	131.622
C5	C6	H10	126.830	C6	C4	H8	131.622
C6	C5	H9	126.830

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B97D3/6-31G(2df,p)

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	-0.224
2	H	0.261
3	C	-0.084
4	C	-0.084
5	C	-0.139
6	C	-0.139
7	H	0.113
8	H	0.113
9	H	0.092
10	H	0.092

<r²>	85.644
(<r²>)^1/2	9.254

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)