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	hartrees
Energy at 0K	-192.864990
Energy at 298.15K	-192.871523
HF Energy	-192.864990
Nuclear repulsion energy	157.724768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3374	3058	3.63
2	A₁	3348	3034	13.93
3	A₁	3157	2862	23.04
4	A₁	1710	1550	1.58
5	A₁	1552	1407	4.51
6	A₁	1518	1376	15.04
7	A₁	1221	1107	0.19
8	A₁	1056	957	0.74
9	A₁	975	884	8.01
10	A₁	867	786	0.00
11	A₂	1243	1127	0.00
12	A₂	1075	974	0.00
13	A₂	809	733	0.00
14	A₂	561	509	0.00
15	B₁	3181	2883	16.54
16	B₁	1088	987	2.83
17	B₁	1025	929	39.69
18	B₁	746	676	87.86
19	B₁	382	347	4.21
20	B₂	3366	3051	26.68
21	B₂	3338	3026	1.68
22	B₂	1786	1619	0.00
23	B₂	1441	1306	1.07
24	B₂	1399	1268	1.73
25	B₂	1205	1092	1.04
26	B₂	1027	931	14.47
27	B₂	868	787	6.89

Atom	x (Å)	y (Å)	z (Å)
H1	0.872	0.000	1.858
H2	-0.872	0.000	1.858
H3	0.000	2.193	0.591
H4	0.000	-2.193	0.591
H5	0.000	1.343	-1.857
H6	0.000	-1.343	-1.857
C7	0.000	1.172	0.273
C8	0.000	-1.172	0.273
C9	0.000	0.000	1.208
C10	0.000	0.734	-0.976
C11	0.000	-0.734	-0.976

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7432	2.6786	2.6786	4.0447	4.0447	2.1549	2.1549	1.0873	3.0541	3.0541
H2	1.7432		2.6786	2.6786	4.0447	4.0447	2.1549	2.1549	1.0873	3.0541	3.0541
H3	2.6786	2.6786		4.3863	2.5908	4.3003	1.0697	3.3798	2.2783	2.1407	3.3202
H4	2.6786	2.6786	4.3863		4.3003	2.5908	3.3798	1.0697	2.2783	3.3202	2.1407
H5	4.0447	4.0447	2.5908	4.3003		2.6857	2.1366	3.2952	3.3456	1.0706	2.2561
H6	4.0447	4.0447	4.3003	2.5908	2.6857		3.2952	2.1366	3.3456	2.2561	1.0706
C7	2.1549	2.1549	1.0697	3.3798	2.1366	3.2952		2.3433	1.4987	1.3233	2.2786
C8	2.1549	2.1549	3.3798	1.0697	3.2952	2.1366	2.3433		1.4987	2.2786	1.3233
C9	1.0873	1.0873	2.2783	2.2783	3.3456	3.3456	1.4987	1.4987		2.3036	2.3036
C10	3.0541	3.0541	2.1407	3.3202	1.0706	2.2561	1.3233	2.2786	2.3036		1.4685
C11	3.0541	3.0541	3.3202	2.1407	2.2561	1.0706	2.2786	1.3233	2.3036	1.4685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.568	H1	C9	C7	111.889
H1	C9	C8	111.889	H2	C9	C7	111.889
H2	C9	C8	111.889	H3	C7	C9	124.148
H3	C7	C10	126.577	H4	C8	C9	124.148
H4	C8	C11	126.577	H5	C10	C7	126.054
H5	C10	C11	124.643	H6	C11	C8	126.054
H6	C11	C10	124.643	C7	C9	C8	102.845
C7	C10	C11	109.303	C8	C11	C10	109.303
C9	C7	C10	109.275	C9	C8	C11	109.275

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

using model chemistry: HF/Def2TZVPP

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	0.050
2	H	0.050
3	H	0.084
4	H	0.084
5	H	0.097
6	H	0.097
7	C	-0.167
8	C	-0.167
9	C	0.072
10	C	-0.100
11	C	-0.100

<r²>	92.277
(<r²>)^1/2	9.606

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

using model chemistry: HF/Def2TZVPP

States and conformations

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