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	hartrees
Energy at 0K	-229.052517
Energy at 298.15K	-229.057784
Nuclear repulsion energy	197.663315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3447	3150	0.10
2	A₁	3415	3120	17.33
3	A₁	3324	3036	31.43
4	A₁	1754	1603	17.01
5	A₁	1610	1471	13.22
6	A₁	1522	1391	0.01
7	A₁	1425	1302	31.18
8	A₁	1138	1039	0.33
9	A₁	1042	952	8.07
10	A₁	932	851	4.35
11	A₁	686	626	0.22
12	A₂	946	864	0.00
13	A₂	801	732	0.00
14	A₂	717	655	0.00
15	A₂	498	455	0.00
16	B₁	950	868	2.69
17	B₁	942	860	19.43
18	B₁	796	727	27.52
19	B₁	632	577	9.40
20	B₁	198	181	3.18
21	B₂	3477	3177	0.28
22	B₂	3438	3141	7.84
23	B₂	3404	3110	4.30
24	B₂	1696	1550	1.41
25	B₂	1382	1262	0.06
26	B₂	1286	1175	0.06
27	B₂	1139	1040	2.28
28	B₂	995	909	0.05
29	B₂	817	747	1.47
30	B₂	340	311	0.61

Atom	y (Å)	z (Å)
C1	0.000	0.773
C2	0.000	2.136
C3	1.197	-0.131
C4	-1.197	-0.131
C5	0.748	-1.424
C6	-0.748	-1.424
H7	0.940	2.716
H8	-0.940	2.716
H9	2.238	0.225
H10	-2.238	0.225
H11	1.364	-2.338
H12	-1.364	-2.338

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3626	1.4999	1.4999	2.3205	2.3205	2.1578	2.1578	2.3040	2.3040	3.3969	3.3969
C2	1.3626		2.5635	2.5635	3.6371	3.6371	1.1042	1.1042	2.9428	2.9428	4.6769	4.6769
C3	1.4999	2.5635		2.3931	1.3678	2.3347	2.8585	3.5593	1.1003	3.4526	2.2127	3.3801
C4	1.4999	2.5635	2.3931		2.3347	1.3678	3.5593	2.8585	3.4526	1.1003	3.3801	2.2127
C5	2.3205	3.6371	1.3678	2.3347		1.4959	4.1435	4.4700	2.2216	3.4103	1.1025	2.3015
C6	2.3205	3.6371	2.3347	1.3678	1.4959		4.4700	4.1435	3.4103	2.2216	2.3015	1.1025
H7	2.1578	1.1042	2.8585	3.5593	4.1435	4.4700		1.8796	2.8089	4.0375	5.0711	5.5538
H8	2.1578	1.1042	3.5593	2.8585	4.4700	4.1435	1.8796		4.0375	2.8089	5.5538	5.0711
H9	2.3040	2.9428	1.1003	3.4526	2.2216	3.4103	2.8089	4.0375		4.4754	2.7071	4.4203
H10	2.3040	2.9428	3.4526	1.1003	3.4103	2.2216	4.0375	2.8089	4.4754		4.4203	2.7071
H11	3.3969	4.6769	2.2127	3.3801	1.1025	2.3015	5.0711	5.5538	2.7071	4.4203		2.7284
H12	3.3969	4.6769	3.3801	2.2127	2.3015	1.1025	5.5538	5.0711	4.4203	2.7071	2.7284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.672	C1	C2	H8	121.672
C1	C3	C5	107.944	C1	C3	H9	124.042
C1	C4	C6	107.944	C1	C4	H10	124.042
C2	C1	C3	127.087	C2	C1	C4	127.087
C3	C1	C4	105.826	C3	C5	C6	109.144
C3	C5	H11	126.875	C4	C6	C5	109.144
C4	C6	H12	126.875	C5	C3	H9	128.015
C5	C6	H12	123.981	C6	C4	H10	128.015
C6	C5	H11	123.981	H7	C2	H8	116.655

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: PBEPBE/STO-3G

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	0.001
2	C	-0.142
3	C	-0.100
4	C	-0.100
5	C	-0.089
6	C	-0.089
7	H	0.094
8	H	0.094
9	H	0.082
10	H	0.082
11	H	0.083
12	H	0.083

<r²>	140.322
(<r²>)^1/2	11.846

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)