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	hartrees
Energy at 0K	-232.003962
Energy at 298.15K	-232.009741
HF Energy	-232.003962
Nuclear repulsion energy	201.674882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3125	2.75
2	A₁	3227	3102	6.76
3	A₁	3156	3033	5.38
4	A₁	1721	1654	2.70
5	A₁	1553	1492	31.97
6	A₁	1454	1398	0.28
7	A₁	1376	1322	27.99
8	A₁	1101	1058	1.75
9	A₁	1018	978	2.47
10	A₁	920	885	8.89
11	A₁	681	655	0.07
12	A₂	955	917	0.00
13	A₂	788	757	0.00
14	A₂	699	671	0.00
15	A₂	495	476	0.00
16	B₁	977	939	37.73
17	B₁	942	905	1.51
18	B₁	801	770	49.30
19	B₁	642	617	43.06
20	B₁	208	200	4.50
21	B₂	3247	3120	4.66
22	B₂	3246	3120	9.71
23	B₂	3217	3091	3.28
24	B₂	1634	1571	0.00
25	B₂	1351	1299	0.15
26	B₂	1261	1212	0.25
27	B₂	1105	1062	9.44
28	B₂	967	929	3.21
29	B₂	810	778	1.12
30	B₂	340	327	0.40

Atom	y (Å)	z (Å)
C1	0.000	0.754
C2	0.000	2.091
C3	1.172	-0.124
C4	-1.172	-0.124
C5	0.733	-1.396
C6	-0.733	-1.396
H7	0.925	2.654
H8	-0.925	2.654
H9	2.195	0.221
H10	-2.195	0.221
H11	1.346	-2.287
H12	-1.346	-2.287

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3362	1.4649	1.4649	2.2723	2.2723	2.1132	2.1132	2.2591	2.2591	3.3257	3.3257
C2	1.3362		2.5058	2.5058	3.5631	3.5631	1.0834	1.0834	2.8834	2.8834	4.5797	4.5797
C3	1.4649	2.5058		2.3446	1.3458	2.2914	2.7894	3.4812	1.0796	3.3852	2.1698	3.3194
C4	1.4649	2.5058	2.3446		2.2914	1.3458	3.4812	2.7894	3.3852	1.0796	3.3194	2.1698
C5	2.2723	3.5631	1.3458	2.2914		1.4668	4.0552	4.3771	2.1801	3.3456	1.0808	2.2619
C6	2.2723	3.5631	2.2914	1.3458	1.4668		4.3771	4.0552	3.3456	2.1801	2.2619	1.0808
H7	2.1132	1.0834	2.7894	3.4812	4.0552	4.3771		1.8502	2.7449	3.9569	4.9592	5.4381
H8	2.1132	1.0834	3.4812	2.7894	4.3771	4.0552	1.8502		3.9569	2.7449	5.4381	4.9592
H9	2.2591	2.8834	1.0796	3.3852	2.1801	3.3456	2.7449	3.9569		4.3905	2.6480	4.3393
H10	2.2591	2.8834	3.3852	1.0796	3.3456	2.1801	3.9569	2.7449	4.3905		4.3393	2.6480
H11	3.3257	4.5797	2.1698	3.3194	1.0808	2.2619	4.9592	5.4381	2.6480	4.3393		2.6915
H12	3.3257	4.5797	3.3194	2.1698	2.2619	1.0808	5.4381	4.9592	4.3393	2.6480	2.6915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.362	C1	C2	H8	121.362
C1	C3	C5	107.812	C1	C3	H9	124.508
C1	C4	C6	107.812	C1	C4	H10	124.508
C2	C1	C3	126.846	C2	C1	C4	126.846
C3	C1	C4	106.309	C3	C5	C6	109.034
C3	C5	H11	126.456	C4	C6	C5	109.034
C4	C6	H12	126.456	C5	C3	H9	127.680
C5	C6	H12	124.511	C6	C4	H10	127.680
C6	C5	H11	124.511	H7	C2	H8	117.276

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: HSEh1PBE/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	0.129
2	C	-0.243
3	C	-0.171
4	C	-0.171
5	C	-0.124
6	C	-0.124
7	H	0.121
8	H	0.121
9	H	0.113
10	H	0.113
11	H	0.118
12	H	0.118

<r²>	137.097
(<r²>)^1/2	11.709

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)