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	hartrees
Energy at 0K	-210.237717
Energy at 298.15K
HF Energy	-210.237717
Nuclear repulsion energy	160.876772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3661	3661	54.78
2	A₁	3265	3265	0.23
3	A₁	3243	3243	6.96
4	A₁	1503	1503	8.14
5	A₁	1424	1424	3.48
6	A₁	1173	1173	2.28
7	A₁	1098	1098	7.22
8	A₁	1038	1038	31.17
9	A₁	890	890	0.16
10	A₂	874	874	0.00
11	A₂	680	680	0.00
12	A₂	626	626	0.00
13	B₁	826	826	3.11
14	B₁	732	732	156.14
15	B₁	638	638	0.43
16	B₁	474	474	69.68
17	B₂	3259	3259	7.49
18	B₂	3231	3231	3.40
19	B₂	1576	1576	3.31
20	B₂	1459	1459	6.24
21	B₂	1308	1308	1.15
22	B₂	1162	1162	1.98
23	B₂	1069	1069	27.22
24	B₂	871	871	1.31

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.127
C3	1.125	0.332
C4	-1.125	0.332
C5	0.711	-0.983
C6	-0.711	-0.983
H7	2.111	0.768
H8	-2.111	0.768
H9	1.359	-1.847
H10	-1.359	-1.847

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0067	1.3742	1.3742	2.2205	2.2205	2.1408	2.1408	3.2636	3.2636
H2	1.0067		2.1191	2.1191	3.1904	3.1904	2.5114	2.5114	4.1998	4.1998
C3	1.3742	2.1191		2.2502	1.3779	2.2584	1.0784	3.2658	2.1907	3.3038
C4	1.3742	2.1191	2.2502		2.2584	1.3779	3.2658	1.0784	3.3038	2.1907
C5	2.2205	3.1904	1.3779	2.2584		1.4229	2.2413	3.3215	1.0796	2.2434
C6	2.2205	3.1904	2.2584	1.3779	1.4229		3.3215	2.2413	2.2434	1.0796
H7	2.1408	2.5114	1.0784	3.2658	2.2413	3.3215		4.2229	2.7203	4.3448
H8	2.1408	2.5114	3.2658	1.0784	3.3215	2.2413	4.2229		4.3448	2.7203
H9	3.2636	4.1998	2.1907	3.3038	1.0796	2.2434	2.7203	4.3448		2.7180
H10	3.2636	4.1998	3.3038	2.1907	2.2434	1.0796	4.3448	2.7203	2.7180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.572	N1	C3	H7	121.111
N1	C4	C6	107.572	N1	C4	H8	121.111
H2	N1	C3	125.043	H2	N1	C4	125.043
C3	N1	C4	109.914	C3	C5	C6	107.471
C3	C5	H9	125.673	C4	C6	C5	107.471
C4	C6	H10	125.673	C5	C3	H7	131.317
C5	C6	H10	126.856	C6	C4	H8	131.317
C6	C5	H9	126.856

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: TPSSh/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	-0.353
2	H	0.226
3	C	0.065
4	C	0.065
5	C	-0.184
6	C	-0.184
7	H	0.099
8	H	0.099
9	H	0.083
10	H	0.083

<r²>	85.475
(<r²>)^1/2	9.245

All results from a given calculation for C4H5N (Pyrrole)

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

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)