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	hartrees
Energy at 0K	-229.284107
Energy at 298.15K	-229.289558
Nuclear repulsion energy	198.835465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3534	3127	0.16
2	A₁	3500	3098	23.58
3	A₁	3409	3017	37.94
4	A₁	1823	1614	22.86
5	A₁	1674	1481	16.81
6	A₁	1566	1386	0.09
7	A₁	1468	1299	31.70
8	A₁	1171	1036	0.21
9	A₁	1067	945	9.26
10	A₁	956	846	5.94
11	A₁	705	624	0.15
12	A₂	997	882	0.00
13	A₂	838	742	0.00
14	A₂	749	663	0.00
15	A₂	520	460	0.00
16	B₁	1001	886	2.61
17	B₁	992	878	19.35
18	B₁	831	735	25.91
19	B₁	650	575	8.98
20	B₁	203	180	2.90
21	B₂	3564	3154	0.62
22	B₂	3525	3120	9.07
23	B₂	3489	3088	5.49
24	B₂	1764	1561	1.35
25	B₂	1431	1266	0.07
26	B₂	1326	1174	0.02
27	B₂	1172	1038	1.73
28	B₂	1023	905	0.04
29	B₂	843	746	1.72
30	B₂	350	310	0.54

Atom	y (Å)	z (Å)
C1	0.000	0.772
C2	0.000	2.122
C3	1.191	-0.133
C4	-1.191	-0.133
C5	0.746	-1.413
C6	-0.746	-1.413
H7	0.933	2.699
H8	-0.933	2.699
H9	2.226	0.219
H10	-2.226	0.219
H11	1.357	-2.323
H12	-1.357	-2.323

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3502	1.4955	1.4955	2.3091	2.3091	2.1416	2.1416	2.2936	2.2936	3.3792	3.3792
C2	1.3502		2.5502	2.5502	3.6133	3.6133	1.0976	1.0976	2.9285	2.9285	4.6474	4.6474
C3	1.4955	2.5502		2.3811	1.3554	2.3212	2.8442	3.5405	1.0938	3.4347	2.1959	3.3593
C4	1.4955	2.5502	2.3811		2.3212	1.3554	3.5405	2.8442	3.4347	1.0938	3.3593	2.1959
C5	2.3091	3.6133	1.3554	2.3212		1.4914	4.1171	4.4424	2.2039	3.3907	1.0958	2.2910
C6	2.3091	3.6133	2.3212	1.3554	1.4914		4.4424	4.1171	3.3907	2.2039	2.2910	1.0958
H7	2.1416	1.0976	2.8442	3.5405	4.1171	4.4424		1.8670	2.7968	4.0167	5.0399	5.5198
H8	2.1416	1.0976	3.5405	2.8442	4.4424	4.1171	1.8670		4.0167	2.7968	5.5198	5.0399
H9	2.2936	2.9285	1.0938	3.4347	2.2039	3.3907	2.7968	4.0167		4.4520	2.6863	4.3933
H10	2.2936	2.9285	3.4347	1.0938	3.3907	2.2039	4.0167	2.7968	4.4520		4.3933	2.6863
H11	3.3792	4.6474	2.1959	3.3593	1.0958	2.2910	5.0399	5.5198	2.6863	4.3933		2.7143
H12	3.3792	4.6474	3.3593	2.1959	2.2910	1.0958	5.5198	5.0399	4.3933	2.6863	2.7143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.733	C1	C2	H8	121.733
C1	C3	C5	108.081	C1	C3	H9	123.963
C1	C4	C6	108.081	C1	C4	H10	123.963
C2	C1	C3	127.243	C2	C1	C4	127.243
C3	C1	C4	105.515	C3	C5	C6	109.162
C3	C5	H11	126.918	C4	C6	C5	109.162
C4	C6	H12	126.918	C5	C3	H9	127.956
C5	C6	H12	123.920	C6	C4	H10	127.956
C6	C5	H11	123.920	H7	C2	H8	116.533

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3PW91/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	0.002
2	C	-0.142
3	C	-0.098
4	C	-0.098
5	C	-0.087
6	C	-0.087
7	H	0.092
8	H	0.092
9	H	0.081
10	H	0.081
11	H	0.082
12	H	0.082

<r²>	138.993
(<r²>)^1/2	11.790

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)