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	hartrees
Energy at 0K	-194.174112
Energy at 298.15K	-194.180366
HF Energy	-194.174112
Nuclear repulsion energy	157.021302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3117	2.14
2	A₁	3200	3093	12.81
3	A₁	3011	2911	9.94
4	A₁	1551	1500	1.07
5	A₁	1415	1368	4.67
6	A₁	1402	1355	20.40
7	A₁	1133	1096	0.17
8	A₁	1013	979	0.21
9	A₁	924	894	10.98
10	A₁	819	791	0.01
11	A₂	1125	1088	0.00
12	A₂	962	930	0.00
13	A₂	715	691	0.00
14	A₂	527	509	0.00
15	B₁	3031	2930	7.54
16	B₁	961	929	0.08
17	B₁	921	890	29.16
18	B₁	683	660	70.13
19	B₁	352	340	7.31
20	B₂	3218	3111	19.37
21	B₂	3190	3083	3.67
22	B₂	1639	1584	0.11
23	B₂	1322	1278	0.71
24	B₂	1269	1226	2.55
25	B₂	1115	1078	1.93
26	B₂	970	938	14.25
27	B₂	820	793	5.68

Atom	x (Å)	y (Å)	z (Å)
H1	0.880	0.000	1.863
H2	-0.880	0.000	1.863
H3	0.000	2.204	0.617
H4	0.000	-2.204	0.617
H5	0.000	1.335	-1.881
H6	0.000	-1.335	-1.881
C7	0.000	1.179	0.280
C8	0.000	-1.179	0.280
C9	0.000	0.000	1.210
C10	0.000	0.733	-0.985
C11	0.000	-0.733	-0.985

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7600	2.6803	2.6803	4.0710	4.0710	2.1610	2.1610	1.0958	3.0689	3.0689
H2	1.7600		2.6803	2.6803	4.0710	4.0710	2.1610	2.1610	1.0958	3.0689	3.0689
H3	2.6803	2.6803		4.4088	2.6458	4.3324	1.0790	3.4007	2.2825	2.1751	3.3461
H4	2.6803	2.6803	4.4088		4.3324	2.6458	3.4007	1.0790	2.2825	3.3461	2.1751
H5	4.0710	4.0710	2.6458	4.3324		2.6696	2.1670	3.3156	3.3668	1.0798	2.2541
H6	4.0710	4.0710	4.3324	2.6458	2.6696		3.3156	2.1670	3.3668	2.2541	1.0798
C7	2.1610	2.1610	1.0790	3.4007	2.1670	3.3156		2.3590	1.5017	1.3411	2.2930
C8	2.1610	2.1610	3.4007	1.0790	3.3156	2.1670	2.3590		1.5017	2.2930	1.3411
C9	1.0958	1.0958	2.2825	2.2825	3.3668	3.3668	1.5017	1.5017		2.3135	2.3135
C10	3.0689	3.0689	2.1751	3.3461	1.0798	2.2541	1.3411	2.2930	2.3135		1.4665
C11	3.0689	3.0689	3.3461	2.1751	2.2541	1.0798	2.2930	1.3411	2.3135	1.4665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.846	H1	C9	C7	111.644
H1	C9	C8	111.644	H2	C9	C7	111.644
H2	C9	C8	111.644	H3	C7	C9	123.538
H3	C7	C10	127.657	H4	C8	C9	123.538
H4	C8	C11	127.657	H5	C10	C7	126.710
H5	C10	C11	123.855	H6	C11	C8	126.710
H6	C11	C10	123.855	C7	C9	C8	103.521
C7	C10	C11	109.435	C8	C11	C10	109.435
C9	C7	C10	108.805	C9	C8	C11	108.805

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.100
2	H	0.100
3	H	0.116
4	H	0.116
5	H	0.111
6	H	0.111
7	C	-0.140
8	C	-0.140
9	C	-0.123
10	C	-0.126
11	C	-0.126

	x	y	z
x	5.059	0.000	0.000
y	0.000	8.898	-0.002
z	0.000	-0.002	9.625

<r²>	92.801
(<r²>)^1/2	9.633

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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