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	hartrees
Energy at 0K	-232.138134
Energy at 298.15K	-232.143959
Nuclear repulsion energy	199.853642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3150	9.30
2	A₁	3247	3124	8.10
3	A₁	3168	3048	7.09
4	A₁	1723	1658	4.52
5	A₁	1550	1491	28.68
6	A₁	1492	1436	0.01
7	A₁	1397	1344	24.77
8	A₁	1137	1094	1.95
9	A₁	1010	972	3.90
10	A₁	918	884	8.93
11	A₁	692	665	0.01
12	A₂	969	932	0.00
13	A₂	798	767	0.00
14	A₂	709	682	0.00
15	A₂	507	488	0.00
16	B₁	996	958	53.46
17	B₁	951	915	2.26
18	B₁	810	779	56.71
19	B₁	647	622	31.94
20	B₁	218	209	3.60
21	B₂	3265	3141	23.45
22	B₂	3256	3133	9.70
23	B₂	3237	3114	2.65
24	B₂	1630	1568	0.03
25	B₂	1358	1306	0.00
26	B₂	1286	1237	0.12
27	B₂	1136	1093	9.08
28	B₂	983	946	2.32
29	B₂	825	794	1.28
30	B₂	352	339	0.48

Atom	y (Å)	z (Å)
C1	0.000	0.765
C2	0.000	2.112
C3	1.183	-0.127
C4	-1.183	-0.127
C5	0.741	-1.412
C6	-0.741	-1.412
H7	0.924	2.684
H8	-0.924	2.684
H9	2.207	0.221
H10	-2.207	0.221
H11	1.351	-2.306
H12	-1.351	-2.306

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3473	1.4816	1.4816	2.2994	2.2994	2.1294	2.1294	2.2734	2.2734	3.3547	3.3547
C2	1.3473		2.5325	2.5325	3.6012	3.6012	1.0860	1.0860	2.9070	2.9070	4.6200	4.6200
C3	1.4816	2.5325		2.3663	1.3592	2.3135	2.8225	3.5124	1.0814	3.4081	2.1855	3.3419
C4	1.4816	2.5325	2.3663		2.3135	1.3592	3.5124	2.8225	3.4081	1.0814	3.3419	2.1855
C5	2.2994	3.6012	1.3592	2.3135		1.4811	4.0997	4.4208	2.1946	3.3696	1.0823	2.2742
C6	2.2994	3.6012	2.3135	1.3592	1.4811		4.4208	4.0997	3.3696	2.1946	2.2742	1.0823
H7	2.1294	1.0860	2.8225	3.5124	4.0997	4.4208		1.8471	2.7776	3.9836	5.0079	5.4834
H8	2.1294	1.0860	3.5124	2.8225	4.4208	4.0997	1.8471		3.9836	2.7776	5.4834	5.0079
H9	2.2734	2.9070	1.0814	3.4081	2.1946	3.3696	2.7776	3.9836		4.4145	2.6678	4.3636
H10	2.2734	2.9070	3.4081	1.0814	3.3696	2.1946	3.9836	2.7776	4.4145		4.3636	2.6678
H11	3.3547	4.6200	2.1855	3.3419	1.0823	2.2742	5.0079	5.4834	2.6678	4.3636		2.7011
H12	3.3547	4.6200	3.3419	2.1855	2.2742	1.0823	5.4834	5.0079	4.3636	2.6678	2.7011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.747	C1	C2	H8	121.747
C1	C3	C5	108.002	C1	C3	H9	124.256
C1	C4	C6	108.002	C1	C4	H10	124.256
C2	C1	C3	127.007	C2	C1	C4	127.007
C3	C1	C4	105.987	C3	C5	C6	109.005
C3	C5	H11	126.689	C4	C6	C5	109.005
C4	C6	H12	126.689	C5	C3	H9	127.742
C5	C6	H12	124.307	C6	C4	H10	127.742
C6	C5	H11	124.307	H7	C2	H8	116.507

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.061
2	C	-0.339
3	C	-0.107
4	C	-0.107
5	C	-0.152
6	C	-0.152
7	H	0.141
8	H	0.141
9	H	0.129
10	H	0.129
11	H	0.128
12	H	0.128

<r²>	139.190
(<r²>)^1/2	11.798

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)