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	hartrees
Energy at 0K	-193.969355
Energy at 298.15K	-193.964217
HF Energy	-194.115936
Nuclear repulsion energy	156.669490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3123	2.40
2	A₁	3209	3097	13.10
3	A₁	3015	2910	10.52
4	A₁	1560	1505	1.70
5	A₁	1414	1364	3.20
6	A₁	1398	1350	15.90
7	A₁	1133	1093	0.10
8	A₁	1016	981	0.06
9	A₁	927	894	9.60
10	A₁	812	783	0.05
11	A₂	1118	1079	0.00
12	A₂	962	928	0.00
13	A₂	721	696	0.00
14	A₂	524	506	0.00
15	B₁	3039	2933	9.11
16	B₁	955	922	0.21
17	B₁	924	891	20.88
18	B₁	691	667	47.24
19	B₁	349	337	7.59
20	B₂	3229	3116	21.66
21	B₂	3198	3086	4.67
22	B₂	1645	1588	0.37
23	B₂	1316	1270	0.81
24	B₂	1264	1219	1.63
25	B₂	1118	1078	1.74
26	B₂	972	938	10.36
27	B₂	812	783	5.83

Atom	x (Å)	y (Å)	z (Å)
H1	0.876	0.000	1.880
H2	-0.876	0.000	1.880
H3	0.000	2.209	0.611
H4	0.000	-2.209	0.611
H5	0.000	1.344	-1.885
H6	0.000	-1.344	-1.885
C7	0.000	1.179	0.280
C8	0.000	-1.179	0.280
C9	0.000	0.000	1.215
C10	0.000	0.734	-0.989
C11	0.000	-0.734	-0.989

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7521	2.6942	2.6942	4.0926	4.0926	2.1723	2.1723	1.0999	3.0890	3.0890
H2	1.7521		2.6942	2.6942	4.0926	4.0926	2.1723	2.1723	1.0999	3.0890	3.0890
H3	2.6942	2.6942		4.4184	2.6419	4.3420	1.0817	3.4048	2.2903	2.1767	3.3505
H4	2.6942	2.6942	4.4184		4.3420	2.6419	3.4048	1.0817	2.2903	3.3505	2.1767
H5	4.0926	4.0926	2.6419	4.3420		2.6873	2.1713	3.3247	3.3788	1.0831	2.2625
H6	4.0926	4.0926	4.3420	2.6419	2.6873		3.3247	2.1713	3.3788	2.2625	1.0831
C7	2.1723	2.1723	1.0817	3.4048	2.1713	3.3247		2.3589	1.5051	1.3455	2.2965
C8	2.1723	2.1723	3.4048	1.0817	3.3247	2.1713	2.3589		1.5051	2.2965	1.3455
C9	1.0999	1.0999	2.2903	2.2903	3.3788	3.3788	1.5051	1.5051		2.3238	2.3238
C10	3.0890	3.0890	2.1767	3.3505	1.0831	2.2625	1.3455	2.2965	2.3238		1.4683
C11	3.0890	3.0890	3.3505	2.1767	2.2625	1.0831	2.2965	1.3455	2.3238	1.4683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.084	H1	C9	C7	112.017
H1	C9	C8	112.017	H2	C9	C7	112.017
H2	C9	C8	112.017	H3	C7	C9	123.583
H3	C7	C10	127.051	H4	C8	C9	123.583
H4	C8	C11	127.051	H5	C10	C7	126.593
H5	C10	C11	124.199	H6	C11	C8	126.593
H6	C11	C10	124.199	C7	C9	C8	102.852
C7	C10	C11	109.208	C8	C11	C10	109.208
C9	C7	C10	109.366	C9	C8	C11	109.366

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

using model chemistry: G4

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	0.127
2	H	0.127
3	H	0.095
4	H	0.095
5	H	0.093
6	H	0.093
7	C	-0.088
8	C	-0.088
9	C	-0.291
10	C	-0.081
11	C	-0.081

<r²>	92.703
(<r²>)^1/2	9.628

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

using model chemistry: G4

States and conformations

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