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	hartrees
Energy at 0K	-192.852829
Energy at 298.15K	-192.859353
HF Energy	-192.852829
Nuclear repulsion energy	157.594308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3379	3070	3.73
2	A₁	3353	3047	11.64
3	A₁	3164	2875	20.34
4	A₁	1710	1553	1.86
5	A₁	1556	1414	5.24
6	A₁	1517	1378	15.51
7	A₁	1223	1111	0.29
8	A₁	1055	958	0.55
9	A₁	973	884	8.08
10	A₁	869	790	0.00
11	A₂	1241	1127	0.00
12	A₂	1060	963	0.00
13	A₂	805	732	0.00
14	A₂	555	504	0.00
15	B₁	3191	2899	17.90
16	B₁	1079	980	3.43
17	B₁	1024	930	40.18
18	B₁	743	675	93.65
19	B₁	376	341	5.09
20	B₂	3371	3063	25.52
21	B₂	3345	3039	1.43
22	B₂	1787	1624	0.02
23	B₂	1440	1308	1.17
24	B₂	1397	1270	1.57
25	B₂	1207	1097	1.55
26	B₂	1026	932	15.18
27	B₂	870	791	6.44

Atom	x (Å)	y (Å)	z (Å)
H1	0.876	0.000	1.850
H2	-0.876	0.000	1.850
H3	0.000	2.195	0.601
H4	0.000	-2.195	0.601
H5	0.000	1.335	-1.862
H6	0.000	-1.335	-1.862
C7	0.000	1.176	0.272
C8	0.000	-1.176	0.272
C9	0.000	0.000	1.206
C10	0.000	0.736	-0.974
C11	0.000	-0.736	-0.974

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7517	2.6729	2.6729	4.0403	4.0403	2.1533	2.1533	1.0868	3.0460	3.0460
H2	1.7517		2.6729	2.6729	4.0403	4.0403	2.1533	2.1533	1.0868	3.0460	3.0460
H3	2.6729	2.6729		4.3902	2.6091	4.3041	1.0711	3.3867	2.2770	2.1469	3.3270
H4	2.6729	2.6729	4.3902		4.3041	2.6091	3.3867	1.0711	2.2770	3.3270	2.1469
H5	4.0403	4.0403	2.6091	4.3041		2.6691	2.1403	3.2950	3.3458	1.0715	2.2529
H6	4.0403	4.0403	4.3041	2.6091	2.6691		3.2950	2.1403	3.3458	2.2529	1.0715
C7	2.1533	2.1533	1.0711	3.3867	2.1403	3.2950		2.3513	1.5014	1.3213	2.2816
C8	2.1533	2.1533	3.3867	1.0711	3.2950	2.1403	2.3513		1.5014	2.2816	1.3213
C9	1.0868	1.0868	2.2770	2.2770	3.3458	3.3458	1.5014	1.5014		2.3005	2.3005
C10	3.0460	3.0460	2.1469	3.3270	1.0715	2.2529	1.3213	2.2816	2.3005		1.4714
C11	3.0460	3.0460	3.3270	2.1469	2.2529	1.0715	2.2816	1.3213	2.3005	1.4714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	107.400	H1	C9	C7	111.605
H1	C9	C8	111.605	H2	C9	C7	111.605
H2	C9	C8	111.605	H3	C7	C9	123.672
H3	C7	C10	127.319	H4	C8	C9	123.672
H4	C8	C11	127.319	H5	C10	C7	126.571
H5	C10	C11	123.979	H6	C11	C8	126.571
H6	C11	C10	123.979	C7	C9	C8	103.083
C7	C10	C11	109.449	C8	C11	C10	109.449
C9	C7	C10	109.009	C9	C8	C11	109.009

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

using model chemistry: HF/TZVP

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	0.129
4	H	0.129
5	H	0.122
6	H	0.122
7	C	-0.194
8	C	-0.194
9	C	-0.066
10	C	-0.122
11	C	-0.122

<r²>	92.435
(<r²>)^1/2	9.614

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

using model chemistry: HF/TZVP

States and conformations

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