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	hartrees
Energy at 0K	-231.896714
Energy at 298.15K	-231.902292
Nuclear repulsion energy	199.286710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3161	3.13
2	A₁	3155	3136	8.04
3	A₁	3077	3059	4.30
4	A₁	1661	1652	2.34
5	A₁	1500	1492	24.30
6	A₁	1394	1386	0.08
7	A₁	1319	1311	23.72
8	A₁	1049	1043	1.30
9	A₁	995	990	2.02
10	A₁	890	885	6.36
11	A₁	659	656	0.13
12	A₂	906	900	0.00
13	A₂	750	746	0.00
14	A₂	665	661	0.00
15	A₂	470	467	0.00
16	B₁	920	914	26.10
17	B₁	888	883	1.51
18	B₁	771	767	35.57
19	B₁	626	622	29.56
20	B₁	204	203	3.53
21	B₂	3177	3158	4.38
22	B₂	3173	3155	12.86
23	B₂	3144	3126	3.32
24	B₂	1574	1565	0.01
25	B₂	1296	1288	0.13
26	B₂	1199	1192	0.17
27	B₂	1054	1048	10.45
28	B₂	932	927	2.30
29	B₂	778	773	1.07
30	B₂	333	331	0.43

Atom	y (Å)	z (Å)
C1	0.000	0.760
C2	0.000	2.116
C3	1.184	-0.123
C4	-1.184	-0.123
C5	0.739	-1.415
C6	-0.739	-1.415
H7	0.940	2.688
H8	-0.940	2.688
H9	2.222	0.230
H10	-2.222	0.230
H11	1.361	-2.319
H12	-1.361	-2.319

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3565	1.4768	1.4768	2.2963	2.2963	2.1453	2.1453	2.2843	2.2843	3.3663	3.3663
C2	1.3565		2.5328	2.5328	3.6072	3.6072	1.1004	1.1004	2.9146	2.9146	4.6395	4.6395
C3	1.4768	2.5328		2.3681	1.3662	2.3165	2.8215	3.5233	1.0963	3.4243	2.2036	3.3616
C4	1.4768	2.5328	2.3681		2.3165	1.3662	3.5233	2.8215	3.4243	1.0963	3.3616	2.2036
C5	2.2963	3.6072	1.3662	2.3165		1.4778	4.1075	4.4328	2.2145	3.3870	1.0979	2.2864
C6	2.2963	3.6072	2.3165	1.3662	1.4778		4.4328	4.1075	3.3870	2.2145	2.2864	1.0979
H7	2.1453	1.1004	2.8215	3.5233	4.1075	4.4328		1.8803	2.7722	4.0051	5.0250	5.5107
H8	2.1453	1.1004	3.5233	2.8215	4.4328	4.1075	1.8803		4.0051	2.7722	5.5107	5.0250
H9	2.2843	2.9146	1.0963	3.4243	2.2145	3.3870	2.7722	4.0051		4.4440	2.6909	4.3972
H10	2.2843	2.9146	3.4243	1.0963	3.3870	2.2145	4.0051	2.7722	4.4440		4.3972	2.6909
H11	3.3663	4.6395	2.2036	3.3616	1.0979	2.2864	5.0250	5.5107	2.6909	4.3972		2.7216
H12	3.3663	4.6395	3.3616	2.2036	2.2864	1.0979	5.5107	5.0250	4.3972	2.6909	2.7216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.310	C1	C2	H8	121.310
C1	C3	C5	107.684	C1	C3	H9	124.524
C1	C4	C6	107.684	C1	C4	H10	124.524
C2	C1	C3	126.700	C2	C1	C4	126.700
C3	C1	C4	106.601	C3	C5	C6	109.015
C3	C5	H11	126.484	C4	C6	C5	109.015
C4	C6	H12	126.484	C5	C3	H9	127.792
C5	C6	H12	124.501	C6	C4	H10	127.792
C6	C5	H11	124.501	H7	C2	H8	117.380

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.054
2	C	0.063
3	C	0.002
4	C	0.002
5	C	0.018
6	C	0.018
7	H	0.029
8	H	0.029
9	H	-0.030
10	H	-0.030
11	H	-0.023
12	H	-0.023

<r²>	139.908
(<r²>)^1/2	11.828

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)