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	hartrees
Energy at 0K	-210.163224
Energy at 298.15K
HF Energy	-210.163224
Nuclear repulsion energy	161.559057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3697	3539	68.68
2	A₁	3270	3130	0.02
3	A₁	3249	3110	2.33
4	A₁	1508	1444	9.70
5	A₁	1428	1367	3.14
6	A₁	1184	1133	2.66
7	A₁	1098	1051	7.85
8	A₁	1040	995	29.47
9	A₁	900	861	0.21
10	A₂	892	854	0.00
11	A₂	700	670	0.00
12	A₂	629	602	0.00
13	B₁	849	812	0.73
14	B₁	735	704	160.64
15	B₁	645	617	0.13
16	B₁	502	481	70.75
17	B₂	3264	3124	1.97
18	B₂	3238	3100	2.24
19	B₂	1579	1512	1.75
20	B₂	1461	1398	5.80
21	B₂	1312	1256	1.51
22	B₂	1164	1114	3.19
23	B₂	1071	1025	26.23
24	B₂	874	836	1.50

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	0.709	-0.979
C6	-0.709	-0.979
H7	2.105	0.764
H8	-2.105	0.764
H9	1.357	-1.840
H10	-1.357	-1.840

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0036	1.3662	1.3662	2.2109	2.2109	2.1342	2.1342	3.2523	3.2523
H2	1.0036		2.1091	2.1091	3.1778	3.1778	2.5036	2.5036	4.1854	4.1854
C3	1.3662	2.1091		2.2370	1.3721	2.2483	1.0772	3.2524	2.1843	3.2926
C4	1.3662	2.1091	2.2370		2.2483	1.3721	3.2524	1.0772	3.2926	2.1843
C5	2.2109	3.1778	1.3721	2.2483		1.4181	2.2325	3.3098	1.0779	2.2383
C6	2.2109	3.1778	2.2483	1.3721	1.4181		3.3098	2.2325	2.2383	1.0779
H7	2.1342	2.5036	1.0772	3.2524	2.2325	3.3098		4.2100	2.7093	4.3318
H8	2.1342	2.5036	3.2524	1.0772	3.3098	2.2325	4.2100		4.3318	2.7093
H9	3.2523	4.1854	2.1843	3.2926	1.0779	2.2383	2.7093	4.3318		2.7135
H10	3.2523	4.1854	3.2926	2.1843	2.2383	1.0779	4.3318	2.7093	2.7135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.686	N1	C3	H7	121.271
N1	C4	C6	107.686	N1	C4	H8	121.271
H2	N1	C3	125.046	H2	N1	C4	125.046
C3	N1	C4	109.907	C3	C5	C6	107.361
C3	C5	H9	125.707	C4	C6	C5	107.361
C4	C6	H10	125.707	C5	C3	H7	131.043
C5	C6	H10	126.932	C6	C4	H8	131.043
C6	C5	H9	126.932

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.827
2	H	0.160
3	C	0.068
4	C	0.068
5	C	-0.011
6	C	-0.011
7	H	0.142
8	H	0.142
9	H	0.134
10	H	0.134

<r²>	85.158
(<r²>)^1/2	9.228

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)