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	hartrees
Energy at 0K	-210.215189
Energy at 298.15K
HF Energy	-210.215189
Nuclear repulsion energy	160.372722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3648	3529	53.61
2	A₁	3272	3165	0.13
3	A₁	3250	3143	5.86
4	A₁	1498	1449	11.33
5	A₁	1425	1379	2.21
6	A₁	1171	1133	2.38
7	A₁	1092	1056	5.92
8	A₁	1034	1000	30.79
9	A₁	883	854	0.16
10	A₂	858	830	0.00
11	A₂	684	662	0.00
12	A₂	620	600	0.00
13	B₁	820	794	0.45
14	B₁	731	707	172.57
15	B₁	636	616	0.26
16	B₁	503	487	60.10
17	B₂	3266	3159	5.68
18	B₂	3238	3132	3.08
19	B₂	1570	1518	0.88
20	B₂	1456	1408	5.78
21	B₂	1300	1258	1.37
22	B₂	1153	1115	2.45
23	B₂	1063	1029	25.78
24	B₂	863	835	1.41

Atom	y (Å)	z (Å)
N1	0.000	1.123
H2	0.000	2.132
C3	1.128	0.334
C4	-1.128	0.334
C5	0.713	-0.986
C6	-0.713	-0.986
H7	2.119	0.773
H8	-2.119	0.773
H9	1.366	-1.854
H10	-1.366	-1.854

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0094	1.3766	1.3766	2.2264	2.2264	2.1482	2.1482	3.2754	3.2754
H2	1.0094		2.1230	2.1230	3.1990	3.1990	2.5181	2.5181	4.2139	4.2139
C3	1.3766	2.1230		2.2559	1.3834	2.2655	1.0843	3.2769	2.2008	3.3173
C4	1.3766	2.1230	2.2559		2.2655	1.3834	3.2769	1.0843	3.3173	2.2008
C5	2.2264	3.1990	1.3834	2.2655		1.4268	2.2516	3.3343	1.0858	2.2530
C6	2.2264	3.1990	2.2655	1.3834	1.4268		3.3343	2.2516	2.2530	1.0858
H7	2.1482	2.5181	1.0843	3.2769	2.2516	3.3343		4.2388	2.7328	4.3641
H8	2.1482	2.5181	3.2769	1.0843	3.3343	2.2516	4.2388		4.3641	2.7328
H9	3.2754	4.2139	2.2008	3.3173	1.0858	2.2530	2.7328	4.3641		2.7312
H10	3.2754	4.2139	3.3173	2.2008	2.2530	1.0858	4.3641	2.7328	2.7312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.545	N1	C3	H7	121.146
N1	C4	C6	107.545	N1	C4	H8	121.146
H2	N1	C3	124.981	H2	N1	C4	124.981
C3	N1	C4	110.039	C3	C5	C6	107.436
C3	C5	H9	125.648	C4	C6	C5	107.436
C4	C6	H10	125.648	C5	C3	H7	131.309
C5	C6	H10	126.916	C6	C4	H8	131.309
C6	C5	H9	126.916

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: TPSSh/aug-cc-pVDZ

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	-0.172
2	H	-0.116
3	C	0.207
4	C	0.207
5	C	0.779
6	C	0.779
7	H	-0.403
8	H	-0.403
9	H	-0.439
10	H	-0.439

<r²>	86.279
(<r²>)^1/2	9.289

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)