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	hartrees
Energy at 0K	-190.457108
Energy at 298.15K	-190.463556
HF Energy	-190.457108
Nuclear repulsion energy	156.858537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3772	3080	0.27
2	A₁	3734	3049	26.38
3	A₁	3584	2927	0.28
4	A₁	1925	1572	2.44
5	A₁	1776	1450	0.43
6	A₁	1652	1349	7.68
7	A₁	1310	1069	0.52
8	A₁	1157	945	0.92
9	A₁	1081	883	1.31
10	A₁	917	749	0.18
11	A₂	1352	1104	0.00
12	A₂	1157	945	0.00
13	A₂	898	733	0.00
14	A₂	603	492	0.00
15	B₁	3690	3013	0.02
16	B₁	1177	961	0.04
17	B₁	1125	918	2.72
18	B₁	812	663	24.12
19	B₁	402	328	4.63
20	B₂	3763	3072	1.48
21	B₂	3723	3040	13.37
22	B₂	2009	1640	2.31
23	B₂	1587	1296	1.53
24	B₂	1510	1233	1.44
25	B₂	1294	1056	0.37
26	B₂	1147	937	2.45
27	B₂	926	756	3.78

Atom	x (Å)	y (Å)	z (Å)
H1	0.879	0.000	1.873
H2	-0.879	0.000	1.873
H3	0.000	2.207	0.603
H4	0.000	-2.207	0.603
H5	0.000	1.344	-1.879
H6	0.000	-1.344	-1.879
C7	0.000	1.180	0.266
C8	0.000	-1.180	0.266
C9	0.000	0.000	1.227
C10	0.000	0.745	-0.979
C11	0.000	-0.745	-0.979

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7590	2.6939	2.6939	4.0819	4.0819	2.1796	2.1796	1.0913	3.0766	3.0766
H2	1.7590		2.6939	2.6939	4.0819	4.0819	2.1796	2.1796	1.0913	3.0766	3.0766
H3	2.6939	2.6939		4.4136	2.6281	4.3325	1.0806	3.4038	2.2934	2.1541	3.3493
H4	2.6939	2.6939	4.4136		4.3325	2.6281	3.4038	1.0806	2.2934	3.3493	2.1541
H5	4.0819	4.0819	2.6281	4.3325		2.6879	2.1513	3.3126	3.3848	1.0811	2.2747
H6	4.0819	4.0819	4.3325	2.6281	2.6879		3.3126	2.1513	3.3848	2.2747	1.0811
C7	2.1796	2.1796	1.0806	3.4038	2.1513	3.3126		2.3605	1.5223	1.3188	2.2928
C8	2.1796	2.1796	3.4038	1.0806	3.3126	2.1513	2.3605		1.5223	2.2928	1.3188
C9	1.0913	1.0913	2.2934	2.2934	3.3848	3.3848	1.5223	1.5223		2.3288	2.3288
C10	3.0766	3.0766	2.1541	3.3493	1.0811	2.2747	1.3188	2.2928	2.3288		1.4902
C11	3.0766	3.0766	3.3493	2.1541	2.2747	1.0811	2.2928	1.3188	2.3288	1.4902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	107.396	H1	C9	C7	111.957
H1	C9	C8	111.957	H2	C9	C7	111.957
H2	C9	C8	111.957	H3	C7	C9	122.644
H3	C7	C10	127.455	H4	C8	C9	122.644
H4	C8	C11	127.455	H5	C10	C7	127.100
H5	C10	C11	123.636	H6	C11	C8	127.100
H6	C11	C10	123.636	C7	C9	C8	101.668
C7	C10	C11	109.264	C8	C11	C10	109.264
C9	C7	C10	109.902	C9	C8	C11	109.902

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

using model chemistry: HF/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	0.072
2	H	0.072
3	H	0.060
4	H	0.060
5	H	0.061
6	H	0.061
7	C	-0.062
8	C	-0.062
9	C	-0.118
10	C	-0.072
11	C	-0.072

<r²>	91.876
(<r²>)^1/2	9.585

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

using model chemistry: HF/STO-3G

States and conformations

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