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	hartrees
Energy at 0K	-230.580240
Energy at 298.15K	-230.586422
Nuclear repulsion energy	200.707159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3458	3114	18.17
2	A₁	3426	3085	5.17
3	A₁	3338	3006	14.95
4	A₁	1859	1674	11.41
5	A₁	1676	1509	68.18
6	A₁	1598	1439	0.36
7	A₁	1499	1350	28.91
8	A₁	1220	1098	4.02
9	A₁	1064	958	2.81
10	A₁	971	874	20.53
11	A₁	731	658	0.20
12	A₂	1088	980	0.00
13	A₂	892	803	0.00
14	A₂	784	706	0.00
15	A₂	559	504	0.00
16	B₁	1150	1036	70.27
17	B₁	1081	973	0.34
18	B₁	901	811	93.52
19	B₁	692	623	69.07
20	B₁	237	213	6.69
21	B₂	3444	3101	32.32
22	B₂	3437	3094	11.42
23	B₂	3419	3078	0.78
24	B₂	1756	1581	0.20
25	B₂	1476	1329	0.07
26	B₂	1391	1252	0.44
27	B₂	1216	1095	14.67
28	B₂	1055	950	2.67
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	-2.287
H12	-1.347	-2.287

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3377	1.4827	1.4827	2.2960	2.2960	2.1095	2.1095	2.2648	2.2648	3.3389	3.3389
C2	1.3377		2.5278	2.5278	3.5881	3.5881	1.0741	1.0741	2.9009	2.9009	4.5947	4.5947
C3	1.4827	2.5278		2.3600	1.3482	2.3065	2.8113	3.4957	1.0696	3.3915	2.1638	3.3226
C4	1.4827	2.5278	2.3600		2.3065	1.3482	3.4957	2.8113	3.3915	1.0696	3.3226	2.1638
C5	2.2960	3.5881	1.3482	2.3065		1.4841	4.0774	4.3977	2.1710	3.3507	1.0698	2.2677
C6	2.2960	3.5881	2.3065	1.3482	1.4841		4.3977	4.0774	3.3507	2.1710	2.2677	1.0698
H7	2.1095	1.0741	2.8113	3.4957	4.0774	4.3977		1.8291	2.7734	3.9649	4.9749	5.4477
H8	2.1095	1.0741	3.4957	2.8113	4.3977	4.0774	1.8291		3.9649	2.7734	5.4477	4.9749
H9	2.2648	2.9009	1.0696	3.3915	2.1710	3.3507	2.7734	3.9649		4.3893	2.6358	4.3326
H10	2.2648	2.9009	3.3915	1.0696	3.3507	2.1710	3.9649	2.7734	4.3893		4.3326	2.6358
H11	3.3389	4.5947	2.1638	3.3226	1.0698	2.2677	4.9749	5.4477	2.6358	4.3326		2.6939
H12	3.3389	4.5947	3.3226	2.1638	2.2677	1.0698	5.4477	4.9749	4.3326	2.6358	2.6939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.627	C1	C2	H8	121.627
C1	C3	C5	108.309	C1	C3	H9	124.291
C1	C4	C6	108.309	C1	C4	H10	124.291
C2	C1	C3	127.265	C2	C1	C4	127.265
C3	C1	C4	105.470	C3	C5	C6	108.956
C3	C5	H11	126.609	C4	C6	C5	108.956
C4	C6	H12	126.609	C5	C3	H9	127.400
C5	C6	H12	124.434	C6	C4	H10	127.400
C6	C5	H11	124.434	H7	C2	H8	116.745

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: HF/SDD

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	0.471
2	C	-0.592
3	C	-0.364
4	C	-0.364
5	C	-0.233
6	C	-0.233
7	H	0.202
8	H	0.202
9	H	0.233
10	H	0.233
11	H	0.222
12	H	0.222

<r²>	138.940
(<r²>)^1/2	11.787

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)