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	hartrees
Energy at 0K	-194.119812
Energy at 298.15K	-194.126019
Nuclear repulsion energy	156.314988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3119	2.41
2	A₁	3216	3096	13.17
3	A₁	3021	2909	10.28
4	A₁	1555	1497	1.77
5	A₁	1418	1366	5.13
6	A₁	1403	1351	19.28
7	A₁	1132	1090	0.31
8	A₁	1018	980	0.26
9	A₁	927	893	11.29
10	A₁	811	781	0.01
11	A₂	1119	1077	0.00
12	A₂	954	919	0.00
13	A₂	711	684	0.00
14	A₂	521	502	0.00
15	B₁	3047	2934	7.32
16	B₁	952	917	0.09
17	B₁	918	884	34.82
18	B₁	681	655	87.35
19	B₁	345	332	8.16
20	B₂	3234	3114	20.49
21	B₂	3206	3087	3.81
22	B₂	1640	1579	0.09
23	B₂	1321	1271	0.98
24	B₂	1270	1223	1.90
25	B₂	1116	1074	2.82
26	B₂	972	935	15.59
27	B₂	813	783	6.67

Atom	x (Å)	y (Å)	z (Å)
H1	0.879	0.000	1.881
H2	-0.879	0.000	1.881
H3	0.000	2.214	0.610
H4	0.000	-2.214	0.610
H5	0.000	1.349	-1.887
H6	0.000	-1.349	-1.887
C7	0.000	1.181	0.283
C8	0.000	-1.181	0.283
C9	0.000	0.000	1.218
C10	0.000	0.735	-0.993
C11	0.000	-0.735	-0.993

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7572	2.7001	2.7001	4.0975	4.0975	2.1726	2.1726	1.1005	3.0939	3.0939
H2	1.7572		2.7001	2.7001	4.0975	4.0975	2.1726	2.1726	1.1005	3.0939	3.0939
H3	2.7001	2.7001		4.4290	2.6429	4.3515	1.0836	3.4116	2.2964	2.1819	3.3569
H4	2.7001	2.7001	4.4290		4.3515	2.6429	3.4116	1.0836	2.2964	3.3569	2.1819
H5	4.0975	4.0975	2.6429	4.3515		2.6982	2.1767	3.3337	3.3856	1.0847	2.2675
H6	4.0975	4.0975	4.3515	2.6429	2.6982		3.3337	2.1767	3.3856	2.2675	1.0847
C7	2.1726	2.1726	1.0836	3.4116	2.1767	3.3337		2.3628	1.5066	1.3523	2.3023
C8	2.1726	2.1726	3.4116	1.0836	3.3337	2.1767	2.3628		1.5066	2.3023	1.3523
C9	1.1005	1.1005	2.2964	2.2964	3.3856	3.3856	1.5066	1.5066		2.3302	2.3302
C10	3.0939	3.0939	2.1819	3.3569	1.0847	2.2675	1.3523	2.3023	2.3302		1.4694
C11	3.0939	3.0939	3.3569	2.1819	2.2675	1.0847	2.3023	1.3523	2.3302	1.4694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.940	H1	C9	C7	111.945
H1	C9	C8	111.945	H2	C9	C7	111.945
H2	C9	C8	111.945	H3	C7	C9	124.080
H3	C7	C10	126.851	H4	C8	C9	124.080
H4	C8	C11	126.851	H5	C10	C7	126.209
H5	C10	C11	124.503	H6	C11	C8	126.209
H6	C11	C10	124.503	C7	C9	C8	103.286
C7	C10	C11	109.288	C8	C11	C10	109.288
C9	C7	C10	109.069	C9	C8	C11	109.069

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.169
2	H	0.169
3	H	0.128
4	H	0.128
5	H	0.123
6	H	0.123
7	C	-0.061
8	C	-0.061
9	C	-0.482
10	C	-0.118
11	C	-0.118

	x	y	z
x	5.862	0.000	0.000
y	0.000	9.152	-0.002
z	0.000	-0.002	9.876

<r²>	93.670
(<r²>)^1/2	9.678

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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