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	hartrees
Energy at 0K	-192.991080
Energy at 298.15K	-192.997377
HF Energy	-192.991080
Nuclear repulsion energy	156.230946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3127	2.85
2	A₁	3263	3098	4.81
3	A₁	3072	2917	2.57
4	A₁	1570	1491	0.56
5	A₁	1463	1389	18.36
6	A₁	1412	1341	11.66
7	A₁	1165	1106	0.43
8	A₁	1011	960	0.04
9	A₁	921	874	11.56
10	A₁	849	806	0.00
11	A₂	1183	1123	0.00
12	A₂	988	939	0.00
13	A₂	742	705	0.00
14	A₂	539	512	0.00
15	B₁	3109	2953	3.71
16	B₁	985	936	0.01
17	B₁	931	884	26.77
18	B₁	696	661	100.00
19	B₁	349	332	15.39
20	B₂	3281	3115	13.98
21	B₂	3253	3089	2.47
22	B₂	1654	1570	1.97
23	B₂	1347	1279	0.39
24	B₂	1276	1212	9.55
25	B₂	1148	1090	2.18
26	B₂	988	938	15.78
27	B₂	848	805	4.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.888	0.000	1.870
H2	-0.888	0.000	1.870
H3	0.000	2.212	0.612
H4	0.000	-2.212	0.612
H5	0.000	1.346	-1.885
H6	0.000	-1.346	-1.885
C7	0.000	1.184	0.280
C8	0.000	-1.184	0.280
C9	0.000	0.000	1.224
C10	0.000	0.738	-0.992
C11	0.000	-0.738	-0.992

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7760	2.6953	2.6953	4.0871	4.0871	2.1722	2.1722	1.0986	3.0864	3.0864
H2	1.7760		2.6953	2.6953	4.0871	4.0871	2.1722	2.1722	1.0986	3.0864	3.0864
H3	2.6953	2.6953		4.4234	2.6430	4.3462	1.0798	3.4118	2.2948	2.1779	3.3575
H4	2.6953	2.6953	4.4234		4.3462	2.6430	3.4118	1.0798	2.2948	3.3575	2.1779
H5	4.0871	4.0871	2.6430	4.3462		2.6910	2.1717	3.3300	3.3876	1.0804	2.2671
H6	4.0871	4.0871	4.3462	2.6430	2.6910		3.3300	2.1717	3.3876	2.2671	1.0804
C7	2.1722	2.1722	1.0798	3.4118	2.1717	3.3300		2.3679	1.5138	1.3481	2.3050
C8	2.1722	2.1722	3.4118	1.0798	3.3300	2.1717	2.3679		1.5138	2.3050	1.3481
C9	1.0986	1.0986	2.2948	2.2948	3.3876	3.3876	1.5138	1.5138		2.3352	2.3352
C10	3.0864	3.0864	2.1779	3.3575	1.0804	2.2671	1.3481	2.3050	2.3352		1.4762
C11	3.0864	3.0864	3.3575	2.1779	2.2671	1.0804	2.3050	1.3481	2.3352	1.4762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	107.867	H1	C9	C7	111.521
H1	C9	C8	111.521	H2	C9	C7	111.521
H2	C9	C8	111.521	H3	C7	C9	123.587
H3	C7	C10	127.184	H4	C8	C9	123.587
H4	C8	C11	127.184	H5	C10	C7	126.475
H5	C10	C11	124.211	H6	C11	C8	126.475
H6	C11	C10	124.211	C7	C9	C8	102.912
C7	C10	C11	109.314	C8	C11	C10	109.314
C9	C7	C10	109.230	C9	C8	C11	109.230

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

using model chemistry: mPW1PW91/3-21G*

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	0.255
2	H	0.255
3	H	0.214
4	H	0.214
5	H	0.213
6	H	0.213
7	C	-0.202
8	C	-0.202
9	C	-0.523
10	C	-0.219
11	C	-0.219

<r²>	93.100
(<r²>)^1/2	9.649

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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