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	hartrees
Energy at 0K	-194.119816
Energy at 298.15K	-194.126023
HF Energy	-194.119816
Nuclear repulsion energy	156.308352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3125	2.40
2	A₁	3217	3101	13.18
3	A₁	3024	2915	10.29
4	A₁	1556	1500	1.77
5	A₁	1418	1368	5.48
6	A₁	1403	1353	19.00
7	A₁	1132	1091	0.30
8	A₁	1017	981	0.25
9	A₁	927	894	11.28
10	A₁	811	782	0.01
11	A₂	1120	1080	0.00
12	A₂	954	920	0.00
13	A₂	712	687	0.00
14	A₂	521	502	0.00
15	B₁	3049	2940	7.32
16	B₁	953	919	0.18
17	B₁	918	885	34.67
18	B₁	681	657	87.10
19	B₁	344	332	8.25
20	B₂	3235	3119	20.51
21	B₂	3207	3092	3.80
22	B₂	1641	1582	0.09
23	B₂	1321	1273	0.99
24	B₂	1271	1225	1.91
25	B₂	1116	1076	2.82
26	B₂	971	937	15.56
27	B₂	813	784	6.61

Atom	x (Å)	y (Å)	z (Å)
H1	0.878	0.000	1.881
H2	-0.878	0.000	1.881
H3	0.000	2.215	0.610
H4	0.000	-2.215	0.610
H5	0.000	1.349	-1.887
H6	0.000	-1.349	-1.887
C7	0.000	1.182	0.283
C8	0.000	-1.182	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		1.7563	2.7003	2.7003	4.0979	4.0979	2.1730	2.1730	1.1004	3.0941	3.0941
H2	1.7563		2.7003	2.7003	4.0979	4.0979	2.1730	2.1730	1.1004	3.0941	3.0941
H3	2.7003	2.7003		4.4293	2.6431	4.3515	1.0836	3.4119	2.2966	2.1818	3.3570
H4	2.7003	2.7003	4.4293		4.3515	2.6431	3.4119	1.0836	2.2966	3.3570	2.1818
H5	4.0979	4.0979	2.6431	4.3515		2.6979	2.1767	3.3337	3.3858	1.0847	2.2675
H6	4.0979	4.0979	4.3515	2.6431	2.6979		3.3337	2.1767	3.3858	2.2675	1.0847
C7	2.1730	2.1730	1.0836	3.4119	2.1767	3.3337		2.3631	1.5069	1.3521	2.3024
C8	2.1730	2.1730	3.4119	1.0836	3.3337	2.1767	2.3631		1.5069	2.3024	1.3521
C9	1.1004	1.1004	2.2966	2.2966	3.3858	3.3858	1.5069	1.5069		2.3303	2.3303
C10	3.0941	3.0941	2.1818	3.3570	1.0847	2.2675	1.3521	2.3024	2.3303		1.4696
C11	3.0941	3.0941	3.3570	2.1818	2.2675	1.0847	2.3024	1.3521	2.3303	1.4696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.889	H1	C9	C7	111.961
H1	C9	C8	111.961	H2	C9	C7	111.961
H2	C9	C8	111.961	H3	C7	C9	124.071
H3	C7	C10	126.859	H4	C8	C9	124.071
H4	C8	C11	126.859	H5	C10	C7	126.223
H5	C10	C11	124.484	H6	C11	C8	126.223
H6	C11	C10	124.484	C7	C9	C8	103.276
C7	C10	C11	109.293	C8	C11	C10	109.293
C9	C7	C10	109.070	C9	C8	C11	109.070

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

using model chemistry: B3LYP/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	-0.062
8	C	-0.062
9	C	-0.481
10	C	-0.117
11	C	-0.117

	x	y	z	Total
	0.000	0.000	0.515	0.515
CHELPG
AIM
ESP	0.002	0.000	0.503	0.503

<r²>	93.678
(<r²>)^1/2	9.679

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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