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	hartrees
Energy at 0K	-191.717079
Energy at 298.15K	-191.723658
HF Energy	-191.717079
Nuclear repulsion energy	156.907031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3427	3093	4.05
2	A₁	3395	3064	6.53
3	A₁	3201	2889	8.55
4	A₁	1707	1540	1.02
5	A₁	1587	1432	9.88
6	A₁	1515	1368	10.50
7	A₁	1252	1130	0.37
8	A₁	1026	926	0.01
9	A₁	940	848	8.37
10	A₁	901	813	0.02
11	A₂	1289	1164	0.00
12	A₂	1123	1014	0.00
13	A₂	849	766	0.00
14	A₂	582	525	0.00
15	B₁	3233	2918	10.45
16	B₁	1127	1017	0.66
17	B₁	1032	931	38.98
18	B₁	768	693	105.32
19	B₁	383	345	9.41
20	B₂	3414	3082	23.74
21	B₂	3387	3057	1.37
22	B₂	1787	1613	1.50
23	B₂	1453	1312	0.05
24	B₂	1390	1255	8.48
25	B₂	1236	1116	1.15
26	B₂	1022	922	16.24
27	B₂	897	810	2.79

Atom	x (Å)	y (Å)	z (Å)
H1	0.880	0.000	1.864
H2	-0.880	0.000	1.864
H3	0.000	2.201	0.595
H4	0.000	-2.201	0.595
H5	0.000	1.343	-1.868
H6	0.000	-1.343	-1.868
C7	0.000	1.182	0.272
C8	0.000	-1.182	0.272
C9	0.000	0.000	1.226
C10	0.000	0.742	-0.983
C11	0.000	-0.742	-0.983

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7608	2.6882	2.6882	4.0623	4.0623	2.1694	2.1694	1.0867	3.0709	3.0709
H2	1.7608		2.6882	2.6882	4.0623	4.0623	2.1694	2.1694	1.0867	3.0709	3.0709
H3	2.6882	2.6882		4.4013	2.6086	4.3154	1.0690	3.3979	2.2894	2.1491	3.3396
H4	2.6882	2.6882	4.4013		4.3154	2.6086	3.3979	1.0690	2.2894	3.3396	2.1491
H5	4.0623	4.0623	2.6086	4.3154		2.6852	2.1457	3.3092	3.3733	1.0692	2.2650
H6	4.0623	4.0623	4.3154	2.6086	2.6852		3.3092	2.1457	3.3733	2.2650	1.0692
C7	2.1694	2.1694	1.0690	3.3979	2.1457	3.3092		2.3637	1.5194	1.3296	2.2972
C8	2.1694	2.1694	3.3979	1.0690	3.3092	2.1457	2.3637		1.5194	2.2972	1.3296
C9	1.0867	1.0867	2.2894	2.2894	3.3733	3.3733	1.5194	1.5194		2.3311	2.3311
C10	3.0709	3.0709	2.1491	3.3396	1.0692	2.2650	1.3296	2.2972	2.3311		1.4847
C11	3.0709	3.0709	3.3396	2.1491	2.2650	1.0692	2.2972	1.3296	2.3311	1.4847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	108.225	H1	C9	C7	111.618
H1	C9	C8	111.618	H2	C9	C7	111.618
H2	C9	C8	111.618	H3	C7	C9	123.433
H3	C7	C10	126.930	H4	C8	C9	123.433
H4	C8	C11	126.930	H5	C10	C7	126.547
H5	C10	C11	124.152	H6	C11	C8	126.547
H6	C11	C10	124.152	C7	C9	C8	102.124
C7	C10	C11	109.301	C8	C11	C10	109.301
C9	C7	C10	109.637	C9	C8	C11	109.637

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

using model chemistry: HF/3-21G*

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	0.242
2	H	0.242
3	H	0.229
4	H	0.229
5	H	0.233
6	H	0.233
7	C	-0.217
8	C	-0.217
9	C	-0.492
10	C	-0.242
11	C	-0.242

	x	y	z	Total
	0.000	0.000	0.385	0.385
CHELPG	-0.314	0.076	0.000	0.323
AIM
ESP

<r²>	92.979
(<r²>)^1/2	9.643

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

using model chemistry: HF/3-21G*

States and conformations

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