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	hartrees
Energy at 0K	-194.021614
Energy at 298.15K	-194.027668
HF Energy	-194.021614
Nuclear repulsion energy	155.026112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3145	1.98
2	A₁	3126	3120	15.11
3	A₁	2941	2936	11.42
4	A₁	1483	1480	1.08
5	A₁	1356	1354	10.20
6	A₁	1341	1338	14.78
7	A₁	1087	1085	0.14
8	A₁	984	982	0.26
9	A₁	893	891	11.03
10	A₁	787	786	0.00
11	A₂	1067	1065	0.00
12	A₂	881	879	0.00
13	A₂	664	663	0.00
14	A₂	502	501	0.00
15	B₁	2963	2957	7.15
16	B₁	888	887	0.15
17	B₁	873	871	29.14
18	B₁	646	645	77.19
19	B₁	340	340	6.84
20	B₂	3145	3139	21.05
21	B₂	3116	3110	3.74
22	B₂	1563	1560	0.12
23	B₂	1257	1255	0.58
24	B₂	1202	1200	2.17
25	B₂	1066	1064	2.07
26	B₂	930	928	15.47
27	B₂	787	785	5.60

Atom	x (Å)	y (Å)	z (Å)
H1	0.885	0.000	1.899
H2	-0.885	0.000	1.899
H3	0.000	2.234	0.617
H4	0.000	-2.234	0.617
H5	0.000	1.361	-1.905
H6	0.000	-1.361	-1.905
C7	0.000	1.190	0.286
C8	0.000	-1.190	0.286
C9	0.000	0.000	1.227
C10	0.000	0.739	-1.002
C11	0.000	-0.739	-1.002

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7696	2.7237	2.7237	4.1356	4.1356	2.1909	2.1909	1.1108	3.1215	3.1215
H2	1.7696		2.7237	2.7237	4.1356	4.1356	2.1909	2.1909	1.1108	3.1215	3.1215
H3	2.7237	2.7237		4.4687	2.6689	4.3914	1.0949	3.4407	2.3162	2.2039	3.3855
H4	2.7237	2.7237	4.4687		4.3914	2.6689	3.4407	1.0949	2.3162	3.3855	2.2039
H5	4.1356	4.1356	2.6689	4.3914		2.7213	2.1980	3.3631	3.4150	1.0963	2.2855
H6	4.1356	4.1356	4.3914	2.6689	2.7213		3.3631	2.1980	3.4150	2.2855	1.0963
C7	2.1909	2.1909	1.0949	3.4407	2.1980	3.3631		2.3810	1.5174	1.3652	2.3201
C8	2.1909	2.1909	3.4407	1.0949	3.3631	2.1980	2.3810		1.5174	2.3201	1.3652
C9	1.1108	1.1108	2.3162	2.3162	3.4150	3.4150	1.5174	1.5174		2.3485	2.3485
C10	3.1215	3.1215	2.2039	3.3855	1.0963	2.2855	1.3652	2.3201	2.3485		1.4779
C11	3.1215	3.1215	3.3855	2.2039	2.2855	1.0963	2.3201	1.3652	2.3485	1.4779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.602	H1	C9	C7	112.017
H1	C9	C8	112.017	H2	C9	C7	112.017
H2	C9	C8	112.017	H3	C7	C9	124.110
H3	C7	C10	126.883	H4	C8	C9	124.110
H4	C8	C11	126.883	H5	C10	C7	126.138
H5	C10	C11	124.549	H6	C11	C8	126.138
H6	C11	C10	124.549	C7	C9	C8	103.360
C7	C10	C11	109.313	C8	C11	C10	109.313
C9	C7	C10	109.007	C9	C8	C11	109.007

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.374
2	H	-0.374
3	H	-0.617
4	H	-0.617
5	H	-0.652
6	H	-0.652
7	C	0.647
8	C	0.647
9	C	0.660
10	C	0.666
11	C	0.666

<r²>	95.145
(<r²>)^1/2	9.754

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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