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	hartrees
Energy at 0K	-192.861084
Energy at 298.15K	-192.867609
HF Energy	-192.861084
Nuclear repulsion energy	157.706507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3372	3050	3.40
2	A₁	3346	3026	13.64
3	A₁	3155	2854	22.90
4	A₁	1706	1544	1.74
5	A₁	1552	1404	5.03
6	A₁	1517	1373	14.83
7	A₁	1219	1103	0.18
8	A₁	1056	955	0.81
9	A₁	975	882	7.77
10	A₁	867	784	0.00
11	A₂	1243	1125	0.00
12	A₂	1075	972	0.00
13	A₂	809	732	0.00
14	A₂	561	508	0.00
15	B₁	3178	2875	15.60
16	B₁	1089	985	2.89
17	B₁	1024	927	40.52
18	B₁	745	674	90.28
19	B₁	382	346	3.91
20	B₂	3363	3043	24.65
21	B₂	3336	3018	1.56
22	B₂	1782	1612	0.16
23	B₂	1440	1303	0.97
24	B₂	1398	1265	1.60
25	B₂	1203	1088	0.97
26	B₂	1027	929	14.70
27	B₂	868	785	6.84

Atom	x (Å)	y (Å)	z (Å)
H1	0.873	0.000	1.863
H2	-0.873	0.000	1.863
H3	0.000	2.195	0.593
H4	0.000	-2.195	0.593
H5	0.000	1.346	-1.862
H6	0.000	-1.346	-1.862
C7	0.000	1.172	0.273
C8	0.000	-1.172	0.273
C9	0.000	0.000	1.214
C10	0.000	0.737	-0.979
C11	0.000	-0.737	-0.979

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7451	2.6813	2.6813	4.0550	4.0550	2.1589	2.1589	1.0871	3.0628	3.0628
H2	1.7451		2.6813	2.6813	4.0550	4.0550	2.1589	2.1589	1.0871	3.0628	3.0628
H3	2.6813	2.6813		4.3894	2.5975	4.3083	1.0714	3.3820	2.2809	2.1440	3.3270
H4	2.6813	2.6813	4.3894		4.3083	2.5975	3.3820	1.0714	2.2809	3.3270	2.1440
H5	4.0550	4.0550	2.5975	4.3083		2.6914	2.1421	3.3012	3.3574	1.0719	2.2622
H6	4.0550	4.0550	4.3083	2.5975	2.6914		3.3012	2.1421	3.3574	2.2622	1.0719
C7	2.1589	2.1589	1.0714	3.3820	2.1421	3.3012		2.3443	1.5030	1.3259	2.2836
C8	2.1589	2.1589	3.3820	1.0714	3.3012	2.1421	2.3443		1.5030	2.2836	1.3259
C9	1.0871	1.0871	2.2809	2.2809	3.3574	3.3574	1.5030	1.5030		2.3140	2.3140
C10	3.0628	3.0628	2.1440	3.3270	1.0719	2.2622	1.3259	2.2836	2.3140		1.4745
C11	3.0628	3.0628	3.3270	2.1440	2.2622	1.0719	2.2836	1.3259	2.3140	1.4745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.766	H1	C9	C7	111.922
H1	C9	C8	111.922	H2	C9	C7	111.922
H2	C9	C8	111.922	H3	C7	C9	123.882
H3	C7	C10	126.514	H4	C8	C9	123.882
H4	C8	C11	126.514	H5	C10	C7	126.266
H5	C10	C11	124.586	H6	C11	C8	126.266
H6	C11	C10	124.586	C7	C9	C8	102.498
C7	C10	C11	109.148	C8	C11	C10	109.148
C9	C7	C10	109.603	C9	C8	C11	109.603

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

using model chemistry: HF/daug-cc-pVTZ

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	0.355
2	H	0.355
3	H	0.844
4	H	0.844
5	H	0.541
6	H	0.541
7	C	-0.595
8	C	-0.595
9	C	-1.385
10	C	-0.453
11	C	-0.453

<r²>	92.354
(<r²>)^1/2	9.610

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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