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	hartrees
Energy at 0K	-230.720275
Energy at 298.15K	-230.726399
Nuclear repulsion energy	202.281556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3381	3072	5.59
2	A₁	3356	3049	6.91
3	A₁	3287	2986	9.44
4	A₁	1845	1676	4.00
5	A₁	1675	1522	52.43
6	A₁	1572	1428	0.25
7	A₁	1485	1350	24.35
8	A₁	1195	1086	1.51
9	A₁	1045	949	2.40
10	A₁	960	873	15.32
11	A₁	718	653	0.00
12	A₂	1073	975	0.00
13	A₂	873	793	0.00
14	A₂	774	703	0.00
15	A₂	541	491	0.00
16	B₁	1093	993	43.69
17	B₁	1066	968	1.20
18	B₁	882	802	61.93
19	B₁	678	616	54.00
20	B₁	227	206	5.14
21	B₂	3375	3066	15.20
22	B₂	3369	3061	5.51
23	B₂	3346	3040	2.79
24	B₂	1763	1602	0.32
25	B₂	1461	1328	0.20
26	B₂	1364	1239	0.09
27	B₂	1199	1089	5.43
28	B₂	1034	940	4.53
29	B₂	858	779	2.07
30	B₂	368	334	0.41

Atom	y (Å)	z (Å)
C1	0.000	0.761
C2	0.000	2.083
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	1.344	-2.272
H12	-1.344	-2.272

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3222	1.4740	1.4740	2.2723	2.2723	2.0940	2.0940	2.2586	2.2586	3.3174	3.3174
C2	1.3222		2.5062	2.5062	3.5489	3.5489	1.0739	1.0739	2.8841	2.8841	4.5578	4.5578
C3	1.4740	2.5062		2.3465	1.3296	2.2879	2.7874	3.4738	1.0705	3.3794	2.1473	3.3044
C4	1.4740	2.5062	2.3465		2.2879	1.3296	3.4738	2.7874	3.3794	1.0705	3.3044	2.1473
C5	2.2723	3.5489	1.3296	2.2879		1.4774	4.0359	4.3583	2.1549	3.3336	1.0714	2.2626
C6	2.2723	3.5489	2.2879	1.3296	1.4774		4.3583	4.0359	3.3336	2.1549	2.2626	1.0714
H7	2.0940	1.0739	2.7874	3.4738	4.0359	4.3583		1.8316	2.7510	3.9481	4.9346	5.4106
H8	2.0940	1.0739	3.4738	2.7874	4.3583	4.0359	1.8316		3.9481	2.7510	5.4106	4.9346
H9	2.2586	2.8841	1.0705	3.3794	2.1549	3.3336	2.7510	3.9481		4.3786	2.6177	4.3155
H10	2.2586	2.8841	3.3794	1.0705	3.3336	2.1549	3.9481	2.7510	4.3786		4.3155	2.6177
H11	3.3174	4.5578	2.1473	3.3044	1.0714	2.2626	4.9346	5.4106	2.6177	4.3155		2.6883
H12	3.3174	4.5578	3.3044	2.1473	2.2626	1.0714	5.4106	4.9346	4.3155	2.6177	2.6883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.486	C1	C2	H8	121.486
C1	C3	C5	108.180	C1	C3	H9	124.394
C1	C4	C6	108.180	C1	C4	H10	124.394
C2	C1	C3	127.256	C2	C1	C4	127.256
C3	C1	C4	105.489	C3	C5	C6	109.076
C3	C5	H11	126.517	C4	C6	C5	109.076
C4	C6	H12	126.517	C5	C3	H9	127.426
C5	C6	H12	124.408	C6	C4	H10	127.426
C6	C5	H11	124.408	H7	C2	H8	117.028

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: HF/6-311+G(3df,2p)

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	0.234
2	C	-0.090
3	C	-0.272
4	C	-0.272
5	C	-0.207
6	C	-0.207
7	H	0.135
8	H	0.135
9	H	0.132
10	H	0.132
11	H	0.140
12	H	0.140

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)