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	hartrees
Energy at 0K	-210.071926
Energy at 298.15K	-210.078018
HF Energy	-210.071926
Nuclear repulsion energy	161.222991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3704	3507	72.13
2	A₁	3310	3135	1.28
3	A₁	3281	3107	1.38
4	A₁	1542	1460	11.45
5	A₁	1463	1385	4.88
6	A₁	1204	1140	4.49
7	A₁	1111	1052	9.67
8	A₁	1055	999	24.48
9	A₁	902	854	0.29
10	A₂	908	860	0.00
11	A₂	698	661	0.00
12	A₂	635	601	0.00
13	B₁	851	806	7.98
14	B₁	746	706	117.03
15	B₁	649	615	0.17
16	B₁	483	457	94.67
17	B₂	3298	3123	5.38
18	B₂	3277	3104	0.08
19	B₂	1623	1537	5.31
20	B₂	1504	1424	9.07
21	B₂	1321	1251	2.53
22	B₂	1176	1114	3.51
23	B₂	1089	1032	21.10
24	B₂	877	830	1.40

Atom	y (Å)	z (Å)
N1	0.000	1.124
H2	0.000	2.125
C3	1.123	0.329
C4	-1.123	0.329
C5	0.725	-0.990
C6	-0.725	-0.990
H7	2.093	0.762
H8	-2.093	0.762
H9	1.424	-1.794
H10	-1.424	-1.794

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0010	1.3762	1.3762	2.2350	2.2350	2.1241	2.1241	3.2470	3.2470
H2	1.0010		2.1188	2.1188	3.1984	3.1984	2.4978	2.4978	4.1697	4.1697
C3	1.3762	2.1188		2.2453	1.3769	2.2698	1.0627	3.2447	2.1435	3.3150
C4	1.3762	2.1188	2.2453		2.2698	1.3769	3.2447	1.0627	3.3150	2.1435
C5	2.2350	3.1984	1.3769	2.2698		1.4502	2.2225	3.3181	1.0653	2.2945
C6	2.2350	3.1984	2.2698	1.3769	1.4502		3.3181	2.2225	2.2945	1.0653
H7	2.1241	2.4978	1.0627	3.2447	2.2225	3.3181		4.1859	2.6418	4.3475
H8	2.1241	2.4978	3.2447	1.0627	3.3181	2.2225	4.1859		4.3475	2.6418
H9	3.2470	4.1697	2.1435	3.3150	1.0653	2.2945	2.6418	4.3475		2.8480
H10	3.2470	4.1697	3.3150	2.1435	2.2945	1.0653	4.3475	2.6418	2.8480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.552	N1	C3	H7	120.591
N1	C4	C6	108.552	N1	C4	H8	120.591
H2	N1	C3	125.335	H2	N1	C4	125.335
C3	N1	C4	109.331	C3	C5	C6	106.783
C3	C5	H9	122.213	C4	C6	C5	106.783
C4	C6	H10	122.213	C5	C3	H7	130.857
C5	C6	H10	131.004	C6	C4	H8	130.857
C6	C5	H9	131.004

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: M06-2X/6-31G*

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	-0.606
2	H	0.357
3	C	0.010
4	C	0.010
5	C	-0.214
6	C	-0.214
7	H	0.172
8	H	0.172
9	H	0.156
10	H	0.156

<r²>	84.993
(<r²>)^1/2	9.219

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)