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	hartrees
Energy at 0K	-210.092648
Energy at 298.15K	-210.098737
HF Energy	-210.092648
Nuclear repulsion energy	161.298511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3719	3558	71.87
2	A₁	3302	3159	0.01
3	A₁	3281	3138	3.54
4	A₁	1519	1453	13.60
5	A₁	1451	1388	2.43
6	A₁	1191	1139	3.19
7	A₁	1104	1056	8.12
8	A₁	1046	1000	32.27
9	A₁	889	850	0.36
10	A₂	885	846	0.00
11	A₂	695	664	0.00
12	A₂	624	597	0.00
13	B₁	838	801	1.04
14	B₁	733	701	180.41
15	B₁	639	611	0.54
16	B₁	506	484	78.35
17	B₂	3297	3154	3.16
18	B₂	3269	3127	2.91
19	B₂	1595	1526	1.67
20	B₂	1483	1419	7.54
21	B₂	1310	1253	2.32
22	B₂	1171	1120	4.10
23	B₂	1076	1029	29.01
24	B₂	865	827	1.83

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.123
C3	1.120	0.332
C4	-1.120	0.332
C5	0.709	-0.981
C6	-0.709	-0.981
H7	2.107	0.767
H8	-2.107	0.767
H9	1.358	-1.844
H10	-1.358	-1.844

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0052	1.3683	1.3683	2.2150	2.2150	2.1364	2.1364	3.2581	3.2581
H2	1.0052		2.1125	2.1125	3.1835	3.1835	2.5060	2.5060	4.1928	4.1928
C3	1.3683	2.1125		2.2404	1.3752	2.2517	1.0787	3.2567	2.1889	3.2976
C4	1.3683	2.1125	2.2404		2.2517	1.3752	3.2567	1.0787	3.2976	2.1889
C5	2.2150	3.1835	1.3752	2.2517		1.4190	2.2376	3.3147	1.0797	2.2402
C6	2.2150	3.1835	2.2517	1.3752	1.4190		3.3147	2.2376	2.2402	1.0797
H7	2.1364	2.5060	1.0787	3.2567	2.2376	3.3147		4.2147	2.7163	4.3385
H8	2.1364	2.5060	3.2567	1.0787	3.3147	2.2376	4.2147		4.3385	2.7163
H9	3.2581	4.1928	2.1889	3.2976	1.0797	2.2402	2.7163	4.3385		2.7153
H10	3.2581	4.1928	3.2976	2.1889	2.2402	1.0797	4.3385	2.7163	2.7153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.673	N1	C3	H7	121.177
N1	C4	C6	107.673	N1	C4	H8	121.177
H2	N1	C3	125.049	H2	N1	C4	125.049
C3	N1	C4	109.901	C3	C5	C6	107.377
C3	C5	H9	125.731	C4	C6	C5	107.377
C4	C6	H10	125.731	C5	C3	H7	131.151
C5	C6	H10	126.892	C6	C4	H8	131.151
C6	C5	H9	126.892

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B1B95/6-31+G**

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	-0.271
2	H	0.308
3	C	-0.237
4	C	-0.237
5	C	-0.073
6	C	-0.073
7	H	0.150
8	H	0.150
9	H	0.141
10	H	0.141

<r²>	85.415
(<r²>)^1/2	9.242

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)