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	hartrees
Energy at 0K	-208.945264
Energy at 298.15K
HF Energy	-208.945264
Nuclear repulsion energy	160.481296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3676	3676	77.05
2	A₁	3334	3334	0.00
3	A₁	3308	3308	1.79
4	A₁	1509	1509	4.02
5	A₁	1429	1429	7.97
6	A₁	1183	1183	1.48
7	A₁	1118	1118	9.91
8	A₁	1046	1046	30.20
9	A₁	940	940	0.54
10	A₂	949	949	0.00
11	A₂	751	751	0.00
12	A₂	652	652	0.00
13	B₁	905	905	3.33
14	B₁	768	768	126.21
15	B₁	657	657	3.01
16	B₁	631	631	167.55
17	B₂	3324	3324	1.72
18	B₂	3297	3297	2.09
19	B₂	1599	1599	12.24
20	B₂	1465	1465	9.70
21	B₂	1345	1345	0.16
22	B₂	1195	1195	2.24
23	B₂	1085	1085	30.06
24	B₂	924	924	0.78

Atom	y (Å)	z (Å)
N1	0.000	1.128
H2	0.000	2.135
C3	1.129	0.330
C4	-1.129	0.330
C5	0.715	-0.983
C6	-0.715	-0.983
H7	2.119	0.752
H8	-2.119	0.752
H9	1.355	-1.849
H10	-1.355	-1.849

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0078	1.3828	1.3828	2.2281	2.2281	2.1524	2.1524	3.2701	3.2701
H2	1.0078		2.1297	2.1297	3.1990	3.1990	2.5311	2.5311	4.2081	4.2081
C3	1.3828	2.1297		2.2590	1.3765	2.2638	1.0759	3.2761	2.1901	3.3043
C4	1.3828	2.1297	2.2590		2.2638	1.3765	3.2761	1.0759	3.3043	2.1901
C5	2.2281	3.1990	1.3765	2.2638		1.4300	2.2316	3.3229	1.0767	2.2438
C6	2.2281	3.1990	2.2638	1.3765	1.4300		3.3229	2.2316	2.2438	1.0767
H7	2.1524	2.5311	1.0759	3.2761	2.2316	3.3229		4.2386	2.7102	4.3396
H8	2.1524	2.5311	3.2761	1.0759	3.3229	2.2316	4.2386		4.3396	2.7102
H9	3.2701	4.2081	2.1901	3.3043	1.0767	2.2438	2.7102	4.3396		2.7100
H10	3.2701	4.2081	3.3043	2.1901	2.2438	1.0767	4.3396	2.7102	2.7100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.707	N1	C3	H7	121.691
N1	C4	C6	107.707	N1	C4	H8	121.691
H2	N1	C3	125.231	H2	N1	C4	125.231
C3	N1	C4	109.538	C3	C5	C6	107.525
C3	C5	H9	126.004	C4	C6	C5	107.525
C4	C6	H10	126.004	C5	C3	H7	130.602
C5	C6	H10	126.471	C6	C4	H8	130.602
C6	C5	H9	126.471

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: wB97X-D/3-21G

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	-0.728
2	H	0.344
3	C	0.043
4	C	0.043
5	C	-0.287
6	C	-0.287
7	H	0.231
8	H	0.231
9	H	0.205
10	H	0.205

<r²>	85.554
(<r²>)^1/2	9.250

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)