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	hartrees
Energy at 0K	-231.431442
Energy at 298.15K	-231.437085
HF Energy	-230.642804
Nuclear repulsion energy	200.462839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3094	5.35
2	A₁	3274	3073	5.64
3	A₁	3210	3013	4.34
4	A₁	1764	1656	2.01
5	A₁	1607	1508	17.49
6	A₁	1499	1407	0.03
7	A₁	1415	1328	19.66
8	A₁	1143	1073	1.22
9	A₁	1028	965	1.48
10	A₁	931	874	7.65
11	A₁	688	646	0.01
12	A₂	870	816	0.00
13	A₂	781	733	0.00
14	A₂	683	641	0.00
15	A₂	475	446	0.00
16	B₁	930	873	37.15
17	B₁	902	847	3.77
18	B₁	760	713	73.96
19	B₁	613	575	19.06
20	B₁	193	181	2.75
21	B₂	3294	3092	7.85
22	B₂	3290	3088	15.68
23	B₂	3265	3065	1.90
24	B₂	1680	1577	0.11
25	B₂	1394	1308	0.03
26	B₂	1298	1219	0.18
27	B₂	1143	1073	6.64
28	B₂	988	928	1.53
29	B₂	824	773	1.21
30	B₂	345	324	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.761
C2	0.000	2.104
C3	1.180	-0.127
C4	-1.180	-0.127
C5	0.740	-1.404
C6	-0.740	-1.404
H7	0.925	2.674
H8	-0.925	2.674
H9	2.206	0.220
H10	-2.206	0.220
H11	1.352	-2.299
H12	-1.352	-2.299

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3425	1.4771	1.4771	2.2887	2.2887	2.1241	2.1241	2.2720	2.2720	3.3459	3.3459
C2	1.3425		2.5238	2.5238	3.5855	3.5855	1.0862	1.0862	2.9015	2.9015	4.6061	4.6061
C3	1.4771	2.5238		2.3602	1.3511	2.3061	2.8123	3.5035	1.0834	3.4043	2.1791	3.3360
C4	1.4771	2.5238	2.3602		2.3061	1.3511	3.5035	2.8123	3.4043	1.0834	3.3360	2.1791
C5	2.2887	3.5855	1.3511	2.3061		1.4797	4.0823	4.4047	2.1884	3.3644	1.0841	2.2750
C6	2.2887	3.5855	2.3061	1.3511	1.4797		4.4047	4.0823	3.3644	2.1884	2.2750	1.0841
H7	2.1241	1.0862	2.8123	3.5035	4.0823	4.4047		1.8495	2.7684	3.9782	4.9913	5.4693
H8	2.1241	1.0862	3.5035	2.8123	4.4047	4.0823	1.8495		3.9782	2.7684	5.4693	4.9913
H9	2.2720	2.9015	1.0834	3.4043	2.1884	3.3644	2.7684	3.9782		4.4129	2.6602	4.3596
H10	2.2720	2.9015	3.4043	1.0834	3.3644	2.1884	3.9782	2.7684	4.4129		4.3596	2.6602
H11	3.3459	4.6061	2.1791	3.3360	1.0841	2.2750	4.9913	5.4693	2.6602	4.3596		2.7033
H12	3.3459	4.6061	3.3360	2.1791	2.2750	1.0841	5.4693	4.9913	4.3596	2.6602	2.7033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.636	C1	C2	H8	121.636
C1	C3	C5	107.960	C1	C3	H9	124.355
C1	C4	C6	107.960	C1	C4	H10	124.355
C2	C1	C3	126.975	C2	C1	C4	126.975
C3	C1	C4	106.051	C3	C5	C6	109.015
C3	C5	H11	126.629	C4	C6	C5	109.015
C4	C6	H12	126.629	C5	C3	H9	127.685
C5	C6	H12	124.356	C6	C4	H10	127.685
C6	C5	H11	124.356	H7	C2	H8	116.727

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: MP3/6-31G*

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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All results from a given calculation for C6H6 (Fulvene)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)