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	hartrees
Energy at 0K	-209.945105
Energy at 298.15K	-209.950986
HF Energy	-209.945105
Nuclear repulsion energy	160.219768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3593	3556	37.47
2	A₁	3197	3164	0.16
3	A₁	3175	3142	8.49
4	A₁	1467	1452	6.39
5	A₁	1396	1382	2.87
6	A₁	1155	1143	2.29
7	A₁	1072	1061	5.83
8	A₁	1013	1002	29.17
9	A₁	875	866	0.10
10	A₂	815	806	0.00
11	A₂	624	617	0.00
12	A₂	612	606	0.00
13	B₁	762	754	9.69
14	B₁	686	679	160.51
15	B₁	625	618	0.00
16	B₁	443	438	70.26
17	B₂	3191	3158	9.71
18	B₂	3163	3130	3.39
19	B₂	1539	1523	3.86
20	B₂	1432	1417	5.44
21	B₂	1268	1255	1.83
22	B₂	1138	1126	3.47
23	B₂	1040	1029	28.80
24	B₂	852	843	0.97

Atom	y (Å)	z (Å)
N1	0.000	1.124
H2	0.000	2.138
C3	1.128	0.334
C4	-1.128	0.334
C5	0.713	-0.987
C6	-0.713	-0.987
H7	2.122	0.774
H8	-2.122	0.774
H9	1.365	-1.858
H10	-1.365	-1.858

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0131	1.3778	1.3778	2.2287	2.2287	2.1511	2.1511	3.2802	3.2802
H2	1.0131		2.1276	2.1276	3.2051	3.2051	2.5228	2.5228	4.2226	4.2226
C3	1.3778	2.1276		2.2568	1.3850	2.2661	1.0869	3.2804	2.2049	3.3201
C4	1.3778	2.1276	2.2568		2.2661	1.3850	3.2804	1.0869	3.3201	2.2049
C5	2.2287	3.2051	1.3850	2.2661		1.4254	2.2557	3.3375	1.0882	2.2530
C6	2.2287	3.2051	2.2661	1.3850	1.4254		3.3375	2.2557	2.2530	1.0882
H7	2.1511	2.5228	1.0869	3.2804	2.2557	3.3375		4.2447	2.7388	4.3692
H8	2.1511	2.5228	3.2804	1.0869	3.3375	2.2557	4.2447		4.3692	2.7388
H9	3.2802	4.2226	2.2049	3.3201	1.0882	2.2530	2.7388	4.3692		2.7301
H10	3.2802	4.2226	3.3201	2.2049	2.2530	1.0882	4.3692	2.7388	2.7301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.549	N1	C3	H7	121.111
N1	C4	C6	107.549	N1	C4	H8	121.111
H2	N1	C3	125.016	H2	N1	C4	125.016
C3	N1	C4	109.969	C3	C5	C6	107.466
C3	C5	H9	125.703	C4	C6	C5	107.466
C4	C6	H10	125.703	C5	C3	H7	131.340
C5	C6	H10	126.831	C6	C4	H8	131.340
C6	C5	H9	126.831

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBE/6-311G*

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	-0.487
2	H	0.339
3	C	-0.028
4	C	-0.028
5	C	-0.276
6	C	-0.276
7	H	0.199
8	H	0.199
9	H	0.179
10	H	0.179

<r²>	86.132
(<r²>)^1/2	9.281

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)