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	hartrees
Energy at 0K	-193.850402
Energy at 298.15K	-193.856472
HF Energy	-193.850402
Nuclear repulsion energy	155.593206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3152	2.84
2	A₁	3145	3126	10.83
3	A₁	2956	2939	6.37
4	A₁	1515	1507	2.51
5	A₁	1357	1350	1.61
6	A₁	1316	1308	24.41
7	A₁	1084	1078	0.14
8	A₁	1005	999	0.00
9	A₁	916	910	13.10
10	A₁	786	781	0.03
11	A₂	1064	1057	0.00
12	A₂	917	912	0.00
13	A₂	680	677	0.00
14	A₂	507	504	0.00
15	B₁	2989	2971	4.57
16	B₁	909	904	0.56
17	B₁	863	858	20.84
18	B₁	659	655	50.87
19	B₁	327	325	11.27
20	B₂	3163	3145	17.88
21	B₂	3134	3116	3.48
22	B₂	1596	1586	0.13
23	B₂	1266	1259	1.18
24	B₂	1205	1198	1.27
25	B₂	1061	1054	3.57
26	B₂	951	945	13.39
27	B₂	786	781	6.38

Atom	x (Å)	y (Å)	z (Å)
H1	0.886	0.000	1.893
H2	-0.886	0.000	1.893
H3	0.000	2.230	0.622
H4	0.000	-2.230	0.622
H5	0.000	1.358	-1.903
H6	0.000	-1.358	-1.903
C7	0.000	1.184	0.288
C8	0.000	-1.184	0.288
C9	0.000	0.000	1.217
C10	0.000	0.735	-0.998
C11	0.000	-0.735	-0.998

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7730	2.7154	2.7154	4.1279	4.1279	2.1826	2.1826	1.1146	3.1119	3.1119
H2	1.7730		2.7154	2.7154	4.1279	4.1279	2.1826	2.1826	1.1146	3.1119	3.1119
H3	2.7154	2.7154		4.4596	2.6714	4.3873	1.0976	3.4304	2.3079	2.2044	3.3786
H4	2.7154	2.7154	4.4596		4.3873	2.6714	3.4304	1.0976	2.3079	3.3786	2.2044
H5	4.1279	4.1279	2.6714	4.3873		2.7160	2.1981	3.3563	3.4031	1.0987	2.2803
H6	4.1279	4.1279	4.3873	2.6714	2.7160		3.3563	2.1981	3.4031	2.2803	1.0987
C7	2.1826	2.1826	1.0976	3.4304	2.1981	3.3563		2.3685	1.5053	1.3624	2.3104
C8	2.1826	2.1826	3.4304	1.0976	3.3563	2.1981	2.3685		1.5053	2.3104	1.3624
C9	1.1146	1.1146	2.3079	2.3079	3.4031	3.4031	1.5053	1.5053		2.3341	2.3341
C10	3.1119	3.1119	2.2044	3.3786	1.0987	2.2803	1.3624	2.3104	2.3341		1.4700
C11	3.1119	3.1119	3.3786	2.2044	2.2803	1.0987	2.3104	1.3624	2.3341	1.4700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.374	H1	C9	C7	111.973
H1	C9	C8	111.973	H2	C9	C7	111.973
H2	C9	C8	111.973	H3	C7	C9	124.171
H3	C7	C10	126.964	H4	C8	C9	124.171
H4	C8	C11	126.964	H5	C10	C7	126.202
H5	C10	C11	124.544	H6	C11	C8	126.202
H6	C11	C10	124.544	C7	C9	C8	103.764
C7	C10	C11	109.254	C8	C11	C10	109.254
C9	C7	C10	108.864	C9	C8	C11	108.864

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.063
2	H	0.063
3	H	-0.018
4	H	-0.018
5	H	-0.024
6	H	-0.024
7	C	-0.059
8	C	-0.059
9	C	0.022
10	C	0.027
11	C	0.027

<r²>	93.944
(<r²>)^1/2	9.692

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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