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	hartrees
Energy at 0K	-194.074216
Energy at 298.15K	-194.080341
HF Energy	-194.074216
Nuclear repulsion energy	155.967652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3139	2.08
2	A₁	3123	3114	17.05
3	A₁	2940	2931	11.03
4	A₁	1488	1484	0.68
5	A₁	1376	1372	9.87
6	A₁	1359	1355	13.79
7	A₁	1103	1099	0.16
8	A₁	984	981	0.15
9	A₁	892	890	10.60
10	A₁	797	795	0.01
11	A₂	1090	1087	0.00
12	A₂	921	918	0.00
13	A₂	684	682	0.00
14	A₂	510	509	0.00
15	B₁	2954	2945	8.28
16	B₁	917	915	0.07
17	B₁	890	887	25.65
18	B₁	662	660	65.76
19	B₁	344	343	7.59
20	B₂	3142	3133	23.38
21	B₂	3113	3104	4.55
22	B₂	1577	1572	0.05
23	B₂	1281	1277	0.47
24	B₂	1221	1218	2.84
25	B₂	1086	1083	1.84
26	B₂	940	937	13.91
27	B₂	798	796	4.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.878	0.000	1.888
H2	-0.878	0.000	1.888
H3	0.000	2.219	0.611
H4	0.000	-2.219	0.611
H5	0.000	1.350	-1.891
H6	0.000	-1.350	-1.891
C7	0.000	1.185	0.283
C8	0.000	-1.185	0.283
C9	0.000	0.000	1.221
C10	0.000	0.736	-0.995
C11	0.000	-0.736	-0.995

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7562	2.7068	2.7068	4.1079	4.1079	2.1802	2.1802	1.1025	3.1020	3.1020
H2	1.7562		2.7068	2.7068	4.1079	4.1079	2.1802	2.1802	1.1025	3.1020	3.1020
H3	2.7068	2.7068		4.4390	2.6494	4.3592	1.0851	3.4207	2.3018	2.1864	3.3636
H4	2.7068	2.7068	4.4390		4.3592	2.6494	3.4207	1.0851	2.3018	3.3636	2.1864
H5	4.1079	4.1079	2.6494	4.3592		2.6996	2.1801	3.3396	3.3925	1.0865	2.2702
H6	4.1079	4.1079	4.3592	2.6494	2.6996		3.3396	2.1801	3.3925	2.2702	1.0865
C7	2.1802	2.1802	1.0851	3.4207	2.1801	3.3396		2.3708	1.5120	1.3542	2.3072
C8	2.1802	2.1802	3.4207	1.0851	3.3396	2.1801	2.3708		1.5120	2.3072	1.3542
C9	1.1025	1.1025	2.3018	2.3018	3.3925	3.3925	1.5120	1.5120		2.3349	2.3349
C10	3.1020	3.1020	2.1864	3.3636	1.0865	2.2702	1.3542	2.3072	2.3349		1.4718
C11	3.1020	3.1020	3.3636	2.1864	2.2702	1.0865	2.3072	1.3542	2.3349	1.4718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.580	H1	C9	C7	112.048
H1	C9	C8	112.048	H2	C9	C7	112.048
H2	C9	C8	112.048	H3	C7	C9	123.998
H3	C7	C10	127.018	H4	C8	C9	123.998
H4	C8	C11	127.018	H5	C10	C7	126.211
H5	C10	C11	124.403	H6	C11	C8	126.211
H6	C11	C10	124.403	C7	C9	C8	103.261
C7	C10	C11	109.386	C8	C11	C10	109.386
C9	C7	C10	108.984	C9	C8	C11	108.984

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

using model chemistry: BLYP/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	0.090
2	H	0.090
3	H	0.094
4	H	0.094
5	H	0.089
6	H	0.089
7	C	-0.114
8	C	-0.114
9	C	-0.109
10	C	-0.105
11	C	-0.105

<r²>	93.969
(<r²>)^1/2	9.694

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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