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	hartrees
Energy at 0K	-232.157177
Energy at 298.15K	-232.162987
Nuclear repulsion energy	198.901005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3147	11.17
2	A₁	3241	3116	6.09
3	A₁	3161	3038	7.31
4	A₁	1707	1641	1.83
5	A₁	1535	1476	40.06
6	A₁	1479	1421	0.03
7	A₁	1376	1322	29.72
8	A₁	1119	1076	3.15
9	A₁	1009	970	1.77
10	A₁	912	877	12.82
11	A₁	680	654	0.00
12	A₂	975	937	0.00
13	A₂	805	774	0.00
14	A₂	709	681	0.00
15	A₂	508	488	0.00
16	B₁	1036	996	82.41
17	B₁	965	928	0.51
18	B₁	821	789	89.78
19	B₁	648	623	56.27
20	B₁	223	214	5.85
21	B₂	3262	3136	12.79
22	B₂	3260	3134	19.32
23	B₂	3231	3106	2.80
24	B₂	1605	1543	0.06
25	B₂	1347	1295	0.21
26	B₂	1278	1229	1.54
27	B₂	1114	1071	17.39
28	B₂	978	940	2.07
29	B₂	815	784	0.91
30	B₂	345	332	0.85

Atom	y (Å)	z (Å)
C1	0.000	0.767
C2	0.000	2.125
C3	1.188	-0.125
C4	-1.188	-0.125
C5	0.743	-1.421
C6	-0.743	-1.421
H7	0.927	2.695
H8	-0.927	2.695
H9	2.214	0.223
H10	-2.214	0.223
H11	1.357	-2.315
H12	-1.357	-2.315

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3576	1.4858	1.4858	2.3104	2.3104	2.1393	2.1393	2.2801	2.2801	3.3675	3.3675
C2	1.3576		2.5443	2.5443	3.6223	3.6223	1.0882	1.0882	2.9189	2.9189	4.6424	4.6424
C3	1.4858	2.5443		2.3761	1.3695	2.3256	2.8326	3.5252	1.0836	3.4201	2.1963	3.3572
C4	1.4858	2.5443	2.3761		2.3256	1.3695	3.5252	2.8326	3.4201	1.0836	3.3572	2.1963
C5	2.3104	3.6223	1.3695	2.3256		1.4869	4.1198	4.4417	2.2055	3.3836	1.0845	2.2827
C6	2.3104	3.6223	2.3256	1.3695	1.4869		4.4417	4.1198	3.3836	2.2055	2.2827	1.0845
H7	2.1393	1.0882	2.8326	3.5252	4.1198	4.4417		1.8533	2.7875	3.9972	5.0287	5.5060
H8	2.1393	1.0882	3.5252	2.8326	4.4417	4.1198	1.8533		3.9972	2.7875	5.5060	5.0287
H9	2.2801	2.9189	1.0836	3.4201	2.2055	3.3836	2.7875	3.9972		4.4285	2.6789	4.3810
H10	2.2801	2.9189	3.4201	1.0836	3.3836	2.2055	3.9972	2.7875	4.4285		4.3810	2.6789
H11	3.3675	4.6424	2.1963	3.3572	1.0845	2.2827	5.0287	5.5060	2.6789	4.3810		2.7134
H12	3.3675	4.6424	3.3572	2.1963	2.2827	1.0845	5.5060	5.0287	4.3810	2.6789	2.7134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.622	C1	C2	H8	121.622
C1	C3	C5	107.963	C1	C3	H9	124.353
C1	C4	C6	107.963	C1	C4	H10	124.353
C2	C1	C3	126.908	C2	C1	C4	126.908
C3	C1	C4	106.184	C3	C5	C6	108.945
C3	C5	H11	126.623	C4	C6	C5	108.945
C4	C6	H12	126.623	C5	C3	H9	127.684
C5	C6	H12	124.432	C6	C4	H10	127.684
C6	C5	H11	124.432	H7	C2	H8	116.757

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3LYP/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	0.543
2	C	-0.666
3	C	-0.399
4	C	-0.399
5	C	-0.241
6	C	-0.241
7	H	0.224
8	H	0.224
9	H	0.244
10	H	0.244
11	H	0.234
12	H	0.234

<r²>	140.367
(<r²>)^1/2	11.848

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)