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	hartrees
Energy at 0K	-210.155935
Energy at 298.15K
HF Energy	-210.155935
Nuclear repulsion energy	161.645777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3705	3538	83.00
2	A₁	3283	3136	0.28
3	A₁	3254	3108	0.50
4	A₁	1521	1453	10.07
5	A₁	1438	1373	3.38
6	A₁	1195	1141	3.60
7	A₁	1099	1049	10.69
8	A₁	1043	996	26.96
9	A₁	900	860	0.37
10	A₂	920	879	0.00
11	A₂	718	686	0.00
12	A₂	636	607	0.00
13	B₁	871	832	4.12
14	B₁	753	719	139.67
15	B₁	648	619	0.04
16	B₁	504	482	81.07
17	B₂	3271	3124	2.36
18	B₂	3250	3104	0.29
19	B₂	1598	1527	3.13
20	B₂	1474	1408	6.58
21	B₂	1313	1254	1.45
22	B₂	1162	1110	2.98
23	B₂	1078	1029	23.43
24	B₂	878	839	1.52

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.119
C3	1.118	0.330
C4	-1.118	0.330
C5	0.710	-0.978
C6	-0.710	-0.978
H7	2.103	0.762
H8	-2.103	0.762
H9	1.357	-1.838
H10	-1.357	-1.838

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0032	1.3666	1.3666	2.2101	2.2101	2.1323	2.1323	3.2498	3.2498
H2	1.0032		2.1095	2.1095	3.1765	3.1765	2.5022	2.5022	4.1824	4.1824
C3	1.3666	2.1095		2.2363	1.3698	2.2473	1.0755	3.2499	2.1806	3.2897
C4	1.3666	2.1095	2.2363		2.2473	1.3698	3.2499	1.0755	3.2897	2.1806
C5	2.2101	3.1765	1.3698	2.2473		1.4194	2.2291	3.3073	1.0762	2.2382
C6	2.2101	3.1765	2.2473	1.3698	1.4194		3.3073	2.2291	2.2382	1.0762
H7	2.1323	2.5022	1.0755	3.2499	2.2291	3.3073		4.2057	2.7051	4.3276
H8	2.1323	2.5022	3.2499	1.0755	3.3073	2.2291	4.2057		4.3276	2.7051
H9	3.2498	4.1824	2.1806	3.2897	1.0762	2.2382	2.7051	4.3276		2.7132
H10	3.2498	4.1824	3.2897	2.1806	2.2382	1.0762	4.3276	2.7051	2.7132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.742	N1	C3	H7	121.189
N1	C4	C6	107.742	N1	C4	H8	121.189
H2	N1	C3	125.092	H2	N1	C4	125.092
C3	N1	C4	109.817	C3	C5	C6	107.349
C3	C5	H9	125.701	C4	C6	C5	107.349
C4	C6	H10	125.701	C5	C3	H7	131.068
C5	C6	H10	126.950	C6	C4	H8	131.068
C6	C5	H9	126.950

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: M06-2X/cc-pVTZ

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	-0.103
2	H	0.201
3	C	-0.129
4	C	-0.129
5	C	-0.171
6	C	-0.171
7	H	0.130
8	H	0.130
9	H	0.121
10	H	0.121

<r²>	85.037
(<r²>)^1/2	9.222

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)