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	hartrees
Energy at 0K	-191.615960
Energy at 298.15K	-191.621822
HF Energy	-191.615960
Nuclear repulsion energy	153.411544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3399	3145	0.01
2	A₁	3366	3114	8.78
3	A₁	3198	2958	0.85
4	A₁	1612	1491	1.07
5	A₁	1556	1439	5.77
6	A₁	1448	1340	7.42
7	A₁	1159	1072	0.12
8	A₁	1029	952	0.71
9	A₁	943	873	3.64
10	A₁	818	757	0.08
11	A₂	1176	1088	0.00
12	A₂	950	879	0.00
13	A₂	722	668	0.00
14	A₂	519	480	0.00
15	B₁	3285	3040	0.06
16	B₁	964	892	1.58
17	B₁	953	882	0.35
18	B₁	691	639	34.42
19	B₁	352	326	7.46
20	B₂	3388	3135	1.03
21	B₂	3357	3106	6.17
22	B₂	1704	1577	3.25
23	B₂	1357	1256	1.72
24	B₂	1315	1216	4.00
25	B₂	1144	1058	0.01
26	B₂	1007	932	4.82
27	B₂	824	762	3.94

Atom	x (Å)	y (Å)	z (Å)
H1	0.897	0.000	1.915
H2	-0.897	0.000	1.915
H3	0.000	2.255	0.623
H4	0.000	-2.255	0.623
H5	0.000	1.366	-1.925
H6	0.000	-1.366	-1.925
C7	0.000	1.206	0.281
C8	0.000	-1.206	0.281
C9	0.000	0.000	1.250
C10	0.000	0.751	-1.008
C11	0.000	-0.751	-1.008

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7947	2.7500	2.7500	4.1739	4.1739	2.2207	2.2207	1.1169	3.1485	3.1485
H2	1.7947		2.7500	2.7500	4.1739	4.1739	2.2207	2.2207	1.1169	3.1485	3.1485
H3	2.7500	2.7500		4.5107	2.6985	4.4282	1.1039	3.4780	2.3411	2.2184	3.4200
H4	2.7500	2.7500	4.5107		4.4282	2.6985	3.4780	1.1039	2.3411	3.4200	2.2184
H5	4.1739	4.1739	2.6985	4.4282		2.7329	2.2117	3.3885	3.4570	1.1048	2.3077
H6	4.1739	4.1739	4.4282	2.6985	2.7329		3.3885	2.2117	3.4570	2.3077	1.1048
C7	2.2207	2.2207	1.1039	3.4780	2.2117	3.3885		2.4116	1.5474	1.3662	2.3428
C8	2.2207	2.2207	3.4780	1.1039	3.3885	2.2117	2.4116		1.5474	2.3428	1.3662
C9	1.1169	1.1169	2.3411	2.3411	3.4570	3.4570	1.5474	1.5474		2.3796	2.3796
C10	3.1485	3.1485	2.2184	3.4200	1.1048	2.3077	1.3662	2.3428	2.3796		1.5020
C11	3.1485	3.1485	3.4200	2.2184	2.3077	1.1048	2.3428	1.3662	2.3796	1.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.920	H1	C9	C7	111.908
H1	C9	C8	111.908	H2	C9	C7	111.908
H2	C9	C8	111.908	H3	C7	C9	123.142
H3	C7	C10	127.498	H4	C8	C9	123.142
H4	C8	C11	127.498	H5	C10	C7	126.702
H5	C10	C11	123.853	H6	C11	C8	126.702
H6	C11	C10	123.853	C7	C9	C8	102.389
C7	C10	C11	109.445	C8	C11	C10	109.445
C9	C7	C10	109.360	C9	C8	C11	109.360

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

using model chemistry: BLYP/STO-3G

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	0.089
2	H	0.089
3	H	0.073
4	H	0.073
5	H	0.074
6	H	0.074
7	C	-0.078
8	C	-0.078
9	C	-0.141
10	C	-0.087
11	C	-0.087

<r²>	94.851
(<r²>)^1/2	9.739

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

using model chemistry: BLYP/STO-3G

States and conformations

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