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	hartrees
Energy at 0K	-191.486619
Energy at 298.15K	-191.492532
HF Energy	-191.486619
Nuclear repulsion energy	154.298961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3442	3144	0.01
2	A₁	3408	3114	13.11
3	A₁	3239	2959	2.54
4	A₁	1642	1500	1.77
5	A₁	1554	1419	7.75
6	A₁	1465	1338	9.41
7	A₁	1165	1064	0.13
8	A₁	1058	966	0.85
9	A₁	969	885	4.50
10	A₁	827	756	0.11
11	A₂	1179	1077	0.00
12	A₂	963	880	0.00
13	A₂	731	668	0.00
14	A₂	528	482	0.00
15	B₁	3329	3042	0.20
16	B₁	972	888	0.94
17	B₁	957	875	1.12
18	B₁	697	637	37.60
19	B₁	355	324	9.10
20	B₂	3431	3135	3.46
21	B₂	3399	3106	6.92
22	B₂	1733	1583	4.59
23	B₂	1374	1255	3.25
24	B₂	1322	1208	4.18
25	B₂	1147	1048	0.14
26	B₂	1028	939	5.93
27	B₂	832	760	4.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.894	0.000	1.905
H2	-0.894	0.000	1.905
H3	0.000	2.244	0.624
H4	0.000	-2.244	0.624
H5	0.000	1.361	-1.918
H6	0.000	-1.361	-1.918
C7	0.000	1.197	0.281
C8	0.000	-1.197	0.281
C9	0.000	0.000	1.240
C10	0.000	0.745	-1.003
C11	0.000	-0.745	-1.003

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7889	2.7342	2.7342	4.1546	4.1546	2.2062	2.2062	1.1144	3.1318	3.1318
H2	1.7889		2.7342	2.7342	4.1546	4.1546	2.2062	2.2062	1.1144	3.1318	3.1318
H3	2.7342	2.7342		4.4879	2.6906	4.4103	1.1015	3.4579	2.3270	2.2119	3.4030
H4	2.7342	2.7342	4.4879		4.4103	2.6906	3.4579	1.1015	2.3270	3.4030	2.2119
H5	4.1546	4.1546	2.6906	4.4103		2.7210	2.2051	3.3729	3.4381	1.1025	2.2957
H6	4.1546	4.1546	4.4103	2.6906	2.7210		3.3729	2.2051	3.4381	2.2957	1.1025
C7	2.2062	2.2062	1.1015	3.4579	2.2051	3.3729		2.3940	1.5334	1.3615	2.3283
C8	2.2062	2.2062	3.4579	1.1015	3.3729	2.2051	2.3940		1.5334	2.3283	1.3615
C9	1.1144	1.1144	2.3270	2.3270	3.4381	3.4381	1.5334	1.5334		2.3632	2.3632
C10	3.1318	3.1318	2.2119	3.4030	1.1025	2.2957	1.3615	2.3283	2.3632		1.4901
C11	3.1318	3.1318	3.4030	2.2119	2.2957	1.1025	2.3283	1.3615	2.3632	1.4901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.756	H1	C9	C7	111.891
H1	C9	C8	111.891	H2	C9	C7	111.891
H2	C9	C8	111.891	H3	C7	C9	123.210
H3	C7	C10	127.494	H4	C8	C9	123.210
H4	C8	C11	127.494	H5	C10	C7	126.681
H5	C10	C11	123.932	H6	C11	C8	126.681
H6	C11	C10	123.932	C7	C9	C8	102.635
C7	C10	C11	109.386	C8	C11	C10	109.386
C9	C7	C10	109.296	C9	C8	C11	109.296

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

using model chemistry: PBEPBE/STO-3G

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	0.098
2	H	0.098
3	H	0.081
4	H	0.081
5	H	0.082
6	H	0.082
7	C	-0.086
8	C	-0.086
9	C	-0.156
10	C	-0.096
11	C	-0.096

<r²>	93.830
(<r²>)^1/2	9.687

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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