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	hartrees
Energy at 0K	-232.271506
Energy at 298.15K	-232.277249
HF Energy	-232.271506
Nuclear repulsion energy	201.021361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3125	3.11
2	A₁	3215	3104	6.92
3	A₁	3143	3034	5.97
4	A₁	1700	1641	1.79
5	A₁	1531	1478	32.06
6	A₁	1458	1408	0.05
7	A₁	1374	1326	25.34
8	A₁	1108	1070	1.87
9	A₁	998	964	2.71
10	A₁	910	878	9.29
11	A₁	681	658	0.03
12	A₂	943	910	0.00
13	A₂	778	751	0.00
14	A₂	692	668	0.00
15	A₂	491	474	0.00
16	B₁	965	931	41.31
17	B₁	928	896	2.58
18	B₁	784	757	58.79
19	B₁	631	609	41.65
20	B₁	207	200	4.30
21	B₂	3232	3120	10.73
22	B₂	3228	3116	6.06
23	B₂	3206	3095	2.97
24	B₂	1616	1560	0.08
25	B₂	1336	1290	0.16
26	B₂	1258	1215	0.52
27	B₂	1111	1072	9.82
28	B₂	965	932	3.87
29	B₂	809	781	0.96
30	B₂	349	337	0.46

Atom	y (Å)	z (Å)
C1	0.000	0.759
C2	0.000	2.098
C3	1.177	-0.126
C4	-1.177	-0.126
C5	0.736	-1.401
C6	-0.736	-1.401
H7	0.924	2.664
H8	-0.924	2.664
H9	2.200	0.218
H10	-2.200	0.218
H11	1.348	-2.293
H12	-1.348	-2.293

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3390	1.4726	1.4726	2.2827	2.2827	2.1173	2.1173	2.2659	2.2659	3.3363	3.3363
C2	1.3390		2.5164	2.5164	3.5763	3.5763	1.0835	1.0835	2.8943	2.8943	4.5932	4.5932
C3	1.4726	2.5164		2.3536	1.3493	2.2993	2.8018	3.4927	1.0797	3.3945	2.1735	3.3268
C4	1.4726	2.5164	2.3536		2.2993	1.3493	3.4927	2.8018	3.3945	1.0797	3.3268	2.1735
C5	2.2827	3.5763	1.3493	2.2993		1.4729	4.0701	4.3917	2.1829	3.3536	1.0808	2.2666
C6	2.2827	3.5763	2.2993	1.3493	1.4729		4.3917	4.0701	3.3536	2.1829	2.2666	1.0808
H7	2.1173	1.0835	2.8018	3.4927	4.0701	4.3917		1.8477	2.7594	3.9680	4.9753	5.4528
H8	2.1173	1.0835	3.4927	2.8018	4.3917	4.0701	1.8477		3.9680	2.7594	5.4528	4.9753
H9	2.2659	2.8943	1.0797	3.3945	2.1829	3.3536	2.7594	3.9680		4.4005	2.6516	4.3464
H10	2.2659	2.8943	3.3945	1.0797	3.3536	2.1829	3.9680	2.7594	4.4005		4.3464	2.6516
H11	3.3363	4.5932	2.1735	3.3268	1.0808	2.2666	4.9753	5.4528	2.6516	4.3464		2.6951
H12	3.3363	4.5932	3.3268	2.1735	2.2666	1.0808	5.4528	4.9753	4.3464	2.6516	2.6951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.499	C1	C2	H8	121.499
C1	C3	C5	107.903	C1	C3	H9	124.472
C1	C4	C6	107.903	C1	C4	H10	124.472
C2	C1	C3	126.953	C2	C1	C4	126.953
C3	C1	C4	106.095	C3	C5	C6	109.049
C3	C5	H11	126.517	C4	C6	C5	109.049
C4	C6	H12	126.517	C5	C3	H9	127.625
C5	C6	H12	124.433	C6	C4	H10	127.625
C6	C5	H11	124.433	H7	C2	H8	117.001

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3LYP/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	C	0.030
2	C	-0.162
3	C	-0.171
4	C	-0.171
5	C	-0.114
6	C	-0.114
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.115
12	H	0.115

<r²>	138.251
(<r²>)^1/2	11.758

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)