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	hartrees
Energy at 0K	-193.038275
Energy at 298.15K	-193.044557
HF Energy	-193.038275
Nuclear repulsion energy	155.807989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3149	3.35
2	A₁	3235	3121	6.99
3	A₁	3045	2938	4.61
4	A₁	1551	1497	0.23
5	A₁	1470	1419	15.23
6	A₁	1404	1354	9.26
7	A₁	1161	1120	0.35
8	A₁	993	958	0.03
9	A₁	902	871	10.01
10	A₁	843	813	0.00
11	A₂	1176	1135	0.00
12	A₂	976	942	0.00
13	A₂	731	705	0.00
14	A₂	535	516	0.00
15	B₁	3074	2966	6.80
16	B₁	973	939	0.01
17	B₁	932	899	20.80
18	B₁	690	666	87.03
19	B₁	354	342	13.13
20	B₂	3253	3138	18.38
21	B₂	3226	3112	2.66
22	B₂	1637	1580	1.51
23	B₂	1345	1298	0.18
24	B₂	1267	1222	7.56
25	B₂	1145	1105	1.72
26	B₂	971	937	14.10
27	B₂	840	811	3.35

Atom	x (Å)	y (Å)	z (Å)
H1	0.887	0.000	1.878
H2	-0.887	0.000	1.878
H3	0.000	2.217	0.611
H4	0.000	-2.217	0.611
H5	0.000	1.347	-1.889
H6	0.000	-1.347	-1.889
C7	0.000	1.189	0.279
C8	0.000	-1.189	0.279
C9	0.000	0.000	1.229
C10	0.000	0.741	-0.994
C11	0.000	-0.741	-0.994

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7747	2.7032	2.7032	4.0976	4.0976	2.1806	2.1806	1.0992	3.0955	3.0955
H2	1.7747		2.7032	2.7032	4.0976	4.0976	2.1806	2.1806	1.0992	3.0955	3.0955
H3	2.7032	2.7032		4.4338	2.6471	4.3530	1.0804	3.4216	2.3014	2.1805	3.3648
H4	2.7032	2.7032	4.4338		4.3530	2.6471	3.4216	1.0804	2.3014	3.3648	2.1805
H5	4.0976	4.0976	2.6471	4.3530		2.6932	2.1743	3.3361	3.3964	1.0811	2.2711
H6	4.0976	4.0976	4.3530	2.6471	2.6932		3.3361	2.1743	3.3964	2.2711	1.0811
C7	2.1806	2.1806	1.0804	3.4216	2.1743	3.3361		2.3772	1.5213	1.3498	2.3115
C8	2.1806	2.1806	3.4216	1.0804	3.3361	2.1743	2.3772		1.5213	2.3115	1.3498
C9	1.0992	1.0992	2.3014	2.3014	3.3964	3.3964	1.5213	1.5213		2.3429	2.3429
C10	3.0955	3.0955	2.1805	3.3648	1.0811	2.2711	1.3498	2.3115	2.3429		1.4813
C11	3.0955	3.0955	3.3648	2.1805	2.2711	1.0811	2.3115	1.3498	2.3429	1.4813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	107.651	H1	C9	C7	111.617
H1	C9	C8	111.617	H2	C9	C7	111.617
H2	C9	C8	111.617	H3	C7	C9	123.515
H3	C7	C10	127.250	H4	C8	C9	123.515
H4	C8	C11	127.250	H5	C10	C7	126.524
H5	C10	C11	124.092	H6	C11	C8	126.524
H6	C11	C10	124.092	C7	C9	C8	102.760
C7	C10	C11	109.384	C8	C11	C10	109.384
C9	C7	C10	109.236	C9	C8	C11	109.236

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

using model chemistry: B3LYP/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	0.224
2	H	0.224
3	H	0.180
4	H	0.180
5	H	0.178
6	H	0.178
7	C	-0.169
8	C	-0.169
9	C	-0.462
10	C	-0.183
11	C	-0.183

	x	y	z	Total
	0.000	0.000	0.484	0.484
CHELPG
AIM
ESP	0.003	0.000	0.505	0.505

<r²>	93.648
(<r²>)^1/2	9.677

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

using model chemistry: B3LYP/3-21G

States and conformations

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