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	hartrees
Energy at 0K	-193.836188
Energy at 298.15K	-193.842253
HF Energy	-193.836188
Nuclear repulsion energy	155.826256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3126	2.33
2	A₁	3153	3101	15.99
3	A₁	2963	2914	8.21
4	A₁	1525	1500	1.88
5	A₁	1390	1367	4.50
6	A₁	1376	1354	16.87
7	A₁	1105	1087	0.15
8	A₁	1014	997	0.01
9	A₁	921	906	10.56
10	A₁	790	777	0.04
11	A₂	1086	1068	0.00
12	A₂	913	898	0.00
13	A₂	676	665	0.00
14	A₂	505	496	0.00
15	B₁	2991	2942	7.53
16	B₁	906	891	3.11
17	B₁	883	869	14.72
18	B₁	664	653	57.32
19	B₁	334	328	12.58
20	B₂	3173	3120	23.48
21	B₂	3142	3090	5.43
22	B₂	1610	1583	0.31
23	B₂	1288	1267	1.18
24	B₂	1233	1212	1.73
25	B₂	1088	1070	2.61
26	B₂	962	946	11.88
27	B₂	789	776	6.42

Atom	x (Å)	y (Å)	z (Å)
H1	0.888	0.000	1.879
H2	-0.888	0.000	1.879
H3	0.000	2.224	0.631
H4	0.000	-2.224	0.631
H5	0.000	1.344	-1.904
H6	0.000	-1.344	-1.904
C7	0.000	1.188	0.286
C8	0.000	-1.188	0.286
C9	0.000	0.000	1.217
C10	0.000	0.737	-0.995
C11	0.000	-0.737	-0.995

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7763	2.7008	2.7008	4.1122	4.1122	2.1771	2.1771	1.1083	3.0973	3.0973
H2	1.7763		2.7008	2.7008	4.1122	4.1122	2.1771	2.1771	1.1083	3.0973	3.0973
H3	2.7008	2.7008		4.4483	2.6835	4.3770	1.0926	3.4292	2.2999	2.2038	3.3777
H4	2.7008	2.7008	4.4483		4.3770	2.6835	3.4292	1.0926	2.2999	3.3777	2.2038
H5	4.1122	4.1122	2.6835	4.3770		2.6879	2.1952	3.3471	3.3977	1.0934	2.2704
H6	4.1122	4.1122	4.3770	2.6835	2.6879		3.3471	2.1952	3.3977	2.2704	1.0934
C7	2.1771	2.1771	1.0926	3.4292	2.1952	3.3471		2.3752	1.5090	1.3576	2.3112
C8	2.1771	2.1771	3.4292	1.0926	3.3471	2.1952	2.3752		1.5090	2.3112	1.3576
C9	1.1083	1.1083	2.2999	2.2999	3.3977	3.3977	1.5090	1.5090		2.3309	2.3309
C10	3.0973	3.0973	2.2038	3.3777	1.0934	2.2704	1.3576	2.3112	2.3309		1.4730
C11	3.0973	3.0973	3.3777	2.2038	2.2704	1.0934	2.3112	1.3576	2.3309	1.4730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.526	H1	C9	C7	111.656
H1	C9	C8	111.656	H2	C9	C7	111.656
H2	C9	C8	111.656	H3	C7	C9	123.473
H3	C7	C10	127.838	H4	C8	C9	123.473
H4	C8	C11	127.838	H5	C10	C7	126.844
H5	C10	C11	123.750	H6	C11	C8	126.844
H6	C11	C10	123.750	C7	C9	C8	103.811
C7	C10	C11	109.406	C8	C11	C10	109.406
C9	C7	C10	108.689	C9	C8	C11	108.689

All results from a given calculation for C₅H₆ (1,3-Cyclopentadiene)

using model chemistry: PBEPBEultrafine/6-31G*

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	H	0.185
2	H	0.185
3	H	0.137
4	H	0.137
5	H	0.133
6	H	0.133
7	C	-0.141
8	C	-0.141
9	C	-0.385
10	C	-0.122
11	C	-0.122

	x	y	z
x	3.692	0.000	0.000
y	0.000	8.258	-0.001
z	0.000	-0.001	8.999

<r²>	93.423
(<r²>)^1/2	9.666

All results from a given calculation for C5H6 (1,3-Cyclopentadiene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (1,3-Cyclopentadiene)