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	hartrees
Energy at 0K	-230.579444
Energy at 298.15K	-230.585623
Nuclear repulsion energy	200.673509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3460	3113	18.45
2	A₁	3427	3084	5.50
3	A₁	3340	3005	15.31
4	A₁	1860	1673	11.53
5	A₁	1676	1509	68.26
6	A₁	1598	1438	0.37
7	A₁	1499	1349	28.63
8	A₁	1219	1097	4.01
9	A₁	1065	958	2.80
10	A₁	971	874	20.57
11	A₁	731	658	0.20
12	A₂	1089	980	0.00
13	A₂	892	803	0.00
14	A₂	784	705	0.00
15	A₂	559	503	0.00
16	B₁	1149	1034	69.84
17	B₁	1081	973	0.37
18	B₁	900	810	93.97
19	B₁	691	622	69.18
20	B₁	236	213	6.76
21	B₂	3446	3101	33.42
22	B₂	3438	3094	11.63
23	B₂	3420	3077	0.85
24	B₂	1756	1580	0.21
25	B₂	1476	1328	0.07
26	B₂	1390	1251	0.45
27	B₂	1216	1094	14.60
28	B₂	1055	950	2.68
29	B₂	887	798	1.86
30	B₂	376	338	1.07

Atom	y (Å)	z (Å)
C1	0.000	0.768
C2	0.000	2.106
C3	1.180	-0.130
C4	-1.180	-0.130
C5	0.742	-1.405
C6	-0.742	-1.405
H7	0.915	2.669
H8	-0.915	2.669
H9	2.195	0.208
H10	-2.195	0.208
H11	1.347	-2.288
H12	-1.347	-2.288

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3381	1.4829	1.4829	2.2965	2.2965	2.1098	2.1098	2.2651	2.2651	3.3393	3.3393
C2	1.3381		2.5283	2.5283	3.5889	3.5889	1.0741	1.0741	2.9015	2.9015	4.5955	4.5955
C3	1.4829	2.5283		2.3603	1.3485	2.3069	2.8117	3.4962	1.0696	3.3919	2.1641	3.3231
C4	1.4829	2.5283	2.3603		2.3069	1.3485	3.4962	2.8117	3.3919	1.0696	3.3231	2.1641
C5	2.2965	3.5889	1.3485	2.3069		1.4843	4.0782	4.3985	2.1712	3.3510	1.0698	2.2679
C6	2.2965	3.5889	2.3069	1.3485	1.4843		4.3985	4.0782	3.3510	2.1712	2.2679	1.0698
H7	2.1098	1.0741	2.8117	3.4962	4.0782	4.3985		1.8292	2.7740	3.9654	4.9756	5.4484
H8	2.1098	1.0741	3.4962	2.8117	4.3985	4.0782	1.8292		3.9654	2.7740	5.4484	4.9756
H9	2.2651	2.9015	1.0696	3.3919	2.1712	3.3510	2.7740	3.9654		4.3897	2.6359	4.3330
H10	2.2651	2.9015	3.3919	1.0696	3.3510	2.1712	3.9654	2.7740	4.3897		4.3330	2.6359
H11	3.3393	4.5955	2.1641	3.3231	1.0698	2.2679	4.9756	5.4484	2.6359	4.3330		2.6943
H12	3.3393	4.5955	3.3231	2.1641	2.2679	1.0698	5.4484	4.9756	4.3330	2.6359	2.6943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.623	C1	C2	H8	121.623
C1	C3	C5	108.310	C1	C3	H9	124.299
C1	C4	C6	108.310	C1	C4	H10	124.299
C2	C1	C3	127.265	C2	C1	C4	127.265
C3	C1	C4	105.469	C3	C5	C6	108.955
C3	C5	H11	126.603	C4	C6	C5	108.955
C4	C6	H12	126.603	C5	C3	H9	127.391
C5	C6	H12	124.442	C6	C4	H10	127.391
C6	C5	H11	124.442	H7	C2	H8	116.754

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: HF/LANL2DZ

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	0.432
2	C	-0.572
3	C	-0.352
4	C	-0.352
5	C	-0.232
6	C	-0.232
7	H	0.201
8	H	0.201
9	H	0.232
10	H	0.232
11	H	0.221
12	H	0.221

<r²>	138.989
(<r²>)^1/2	11.789

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)