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	hartrees
Energy at 0K	-230.727054
Energy at 298.15K	-230.733166
HF Energy	-230.727054
Nuclear repulsion energy	202.274188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3382	3059	5.65
2	A₁	3357	3037	7.29
3	A₁	3289	2975	9.61
4	A₁	1847	1670	3.86
5	A₁	1676	1516	52.84
6	A₁	1572	1422	0.25
7	A₁	1485	1344	23.95
8	A₁	1193	1079	1.48
9	A₁	1044	944	2.51
10	A₁	960	869	15.14
11	A₁	719	650	0.00
12	A₂	1074	971	0.00
13	A₂	873	790	0.00
14	A₂	775	701	0.00
15	A₂	542	490	0.00
16	B₁	1093	989	42.96
17	B₁	1067	965	1.27
18	B₁	884	799	60.88
19	B₁	680	615	54.09
20	B₁	229	207	5.13
21	B₂	3376	3054	16.01
22	B₂	3370	3049	5.43
23	B₂	3347	3028	2.75
24	B₂	1764	1596	0.36
25	B₂	1462	1322	0.23
26	B₂	1363	1233	0.09
27	B₂	1197	1083	5.39
28	B₂	1035	936	4.62
29	B₂	860	778	1.98
30	B₂	368	333	0.41

Atom	y (Å)	z (Å)
C1	0.000	0.761
C2	0.000	2.084
C3	1.173	-0.131
C4	-1.173	-0.131
C5	0.739	-1.388
C6	-0.739	-1.388
H7	0.916	2.644
H8	-0.916	2.644
H9	2.189	0.206
H10	-2.189	0.206
H11	1.345	-2.271
H12	-1.345	-2.271

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3223	1.4741	1.4741	2.2727	2.2727	2.0935	2.0935	2.2587	2.2587	3.3174	3.3174
C2	1.3223		2.5063	2.5063	3.5493	3.5493	1.0737	1.0737	2.8845	2.8845	4.5578	4.5578
C3	1.4741	2.5063		2.3464	1.3297	2.2881	2.7869	3.4735	1.0703	3.3792	2.1471	3.3045
C4	1.4741	2.5063	2.3464		2.2881	1.3297	3.4735	2.7869	3.3792	1.0703	3.3045	2.1471
C5	2.2727	3.5493	1.3297	2.2881		1.4776	4.0356	4.3581	2.1546	3.3335	1.0712	2.2629
C6	2.2727	3.5493	2.2881	1.3297	1.4776		4.3581	4.0356	3.3335	2.1546	2.2629	1.0712
H7	2.0935	1.0737	2.7869	3.4735	4.0356	4.3581		1.8320	2.7508	3.9482	4.9339	5.4101
H8	2.0935	1.0737	3.4735	2.7869	4.3581	4.0356	1.8320		3.9482	2.7508	5.4101	4.9339
H9	2.2587	2.8845	1.0703	3.3792	2.1546	3.3335	2.7508	3.9482		4.3784	2.6169	4.3153
H10	2.2587	2.8845	3.3792	1.0703	3.3335	2.1546	3.9482	2.7508	4.3784		4.3153	2.6169
H11	3.3174	4.5578	2.1471	3.3045	1.0712	2.2629	4.9339	5.4101	2.6169	4.3153		2.6891
H12	3.3174	4.5578	3.3045	2.1471	2.2629	1.0712	5.4101	4.9339	4.3153	2.6169	2.6891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.449	C1	C2	H8	121.449
C1	C3	C5	108.191	C1	C3	H9	124.410
C1	C4	C6	108.191	C1	C4	H10	124.410
C2	C1	C3	127.260	C2	C1	C4	127.260
C3	C1	C4	105.480	C3	C5	C6	109.069
C3	C5	H11	126.496	C4	C6	C5	109.069
C4	C6	H12	126.496	C5	C3	H9	127.398
C5	C6	H12	124.436	C6	C4	H10	127.398
C6	C5	H11	124.436	H7	C2	H8	117.101

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: HF/daug-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	C	3.397
2	C	-3.016
3	C	-0.661
4	C	-0.661
5	C	-0.929
6	C	-0.929
7	H	0.206
8	H	0.206
9	H	0.638
10	H	0.638
11	H	0.555
12	H	0.555

<r²>	136.904
(<r²>)^1/2	11.701

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)