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	hartrees
Energy at 0K	-210.128601
Energy at 298.15K	-210.134709
HF Energy	-210.128601
Nuclear repulsion energy	161.651176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3705	3557	65.76
2	A₁	3284	3153	0.11
3	A₁	3261	3131	4.47
4	A₁	1516	1455	9.20
5	A₁	1442	1385	3.13
6	A₁	1192	1145	3.30
7	A₁	1100	1056	8.37
8	A₁	1042	1000	29.30
9	A₁	894	858	0.18
10	A₂	882	847	0.00
11	A₂	695	667	0.00
12	A₂	630	605	0.00
13	B₁	838	804	1.33
14	B₁	733	703	152.56
15	B₁	645	619	0.15
16	B₁	501	481	74.63
17	B₂	3278	3147	4.88
18	B₂	3249	3120	3.04
19	B₂	1591	1528	3.57
20	B₂	1481	1422	5.93
21	B₂	1305	1253	1.95
22	B₂	1166	1120	3.56
23	B₂	1072	1029	26.57
24	B₂	871	837	1.36

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.119
C3	1.118	0.331
C4	-1.118	0.331
C5	0.708	-0.978
C6	-0.708	-0.978
H7	2.104	0.763
H8	-2.104	0.763
H9	1.355	-1.840
H10	-1.355	-1.840

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0036	1.3657	1.3657	2.2098	2.2098	2.1331	2.1331	3.2511	3.2511
H2	1.0036		2.1088	2.1088	3.1767	3.1767	2.5027	2.5027	4.1843	4.1843
C3	1.3657	2.1088		2.2358	1.3714	2.2465	1.0768	3.2507	2.1838	3.2904
C4	1.3657	2.1088	2.2358		2.2465	1.3714	3.2507	1.0768	3.2904	2.1838
C5	2.2098	3.1767	1.3714	2.2465		1.4160	2.2319	3.3075	1.0777	2.2356
C6	2.2098	3.1767	2.2465	1.3714	1.4160		3.3075	2.2319	2.2356	1.0777
H7	2.1331	2.5027	1.0768	3.2507	2.2319	3.3075		4.2078	2.7093	4.3291
H8	2.1331	2.5027	3.2507	1.0768	3.3075	2.2319	4.2078		4.3291	2.7093
H9	3.2511	4.1843	2.1838	3.2904	1.0777	2.2356	2.7093	4.3291		2.7094
H10	3.2511	4.1843	3.2904	2.1838	2.2356	1.0777	4.3291	2.7093	2.7094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.671	N1	C3	H7	121.242
N1	C4	C6	107.671	N1	C4	H8	121.242
H2	N1	C3	125.061	H2	N1	C4	125.061
C3	N1	C4	109.878	C3	C5	C6	107.390
C3	C5	H9	125.735	C4	C6	C5	107.390
C4	C6	H10	125.735	C5	C3	H7	131.086
C5	C6	H10	126.876	C6	C4	H8	131.086
C6	C5	H9	126.876

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B1B95/6-311G**

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	-0.360
2	H	0.231
3	C	0.057
4	C	0.057
5	C	-0.202
6	C	-0.202
7	H	0.111
8	H	0.111
9	H	0.098
10	H	0.098

<r²>	84.799
(<r²>)^1/2	9.209

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)