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	hartrees
Energy at 0K	-232.110716
Energy at 298.15K	-232.116434
Nuclear repulsion energy	200.820063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3127	4.26
2	A₁	3239	3104	8.51
3	A₁	3167	3035	5.97
4	A₁	1725	1653	3.99
5	A₁	1560	1496	28.58
6	A₁	1463	1402	0.04
7	A₁	1381	1324	24.92
8	A₁	1109	1063	1.75
9	A₁	1019	977	2.64
10	A₁	919	881	8.04
11	A₁	677	649	0.08
12	A₂	943	904	0.00
13	A₂	783	750	0.00
14	A₂	693	665	0.00
15	A₂	490	470	0.00
16	B₁	961	921	39.72
17	B₁	929	890	3.20
18	B₁	797	764	47.96
19	B₁	641	615	27.74
20	B₁	206	198	3.38
21	B₂	3259	3123	6.46
22	B₂	3257	3122	14.16
23	B₂	3228	3094	3.81
24	B₂	1643	1574	0.01
25	B₂	1353	1296	0.07
26	B₂	1262	1209	0.14
27	B₂	1112	1066	8.86
28	B₂	968	927	2.16
29	B₂	802	769	1.74
30	B₂	339	325	0.44

Atom	y (Å)	z (Å)
C1	0.000	0.757
C2	0.000	2.101
C3	1.177	-0.125
C4	-1.177	-0.125
C5	0.736	-1.403
C6	-0.736	-1.403
H7	0.926	2.669
H8	-0.926	2.669
H9	2.203	0.222
H10	-2.203	0.222
H11	1.349	-2.297
H12	-1.349	-2.297

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3435	1.4709	1.4709	2.2820	2.2820	2.1241	2.1241	2.2670	2.2670	3.3388	3.3388
C2	1.3435		2.5175	2.5175	3.5800	3.5800	1.0865	1.0865	2.8951	2.8951	4.5999	4.5999
C3	1.4709	2.5175		2.3545	1.3524	2.3008	2.8046	3.4967	1.0828	3.3980	2.1792	3.3318
C4	1.4709	2.5175	2.3545		2.3008	1.3524	3.4967	2.8046	3.3980	1.0828	3.3318	2.1792
C5	2.2820	3.5800	1.3524	2.3008		1.4714	4.0761	4.3977	2.1895	3.3581	1.0842	2.2683
C6	2.2820	3.5800	2.3008	1.3524	1.4714		4.3977	4.0761	3.3581	2.1895	2.2683	1.0842
H7	2.1241	1.0865	2.8046	3.4967	4.0761	4.3977		1.8523	2.7596	3.9720	4.9837	5.4621
H8	2.1241	1.0865	3.4967	2.8046	4.3977	4.0761	1.8523		3.9720	2.7596	5.4621	4.9837
H9	2.2670	2.8951	1.0828	3.3980	2.1895	3.3581	2.7596	3.9720		4.4059	2.6601	4.3546
H10	2.2670	2.8951	3.3980	1.0828	3.3581	2.1895	3.9720	2.7596	4.4059		4.3546	2.6601
H11	3.3388	4.5999	2.1792	3.3318	1.0842	2.2683	4.9837	5.4621	2.6601	4.3546		2.6978
H12	3.3388	4.5999	3.3318	2.1792	2.2683	1.0842	5.4621	4.9837	4.3546	2.6601	2.6978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.523	C1	C2	H8	121.523
C1	C3	C5	107.779	C1	C3	H9	124.483
C1	C4	C6	107.779	C1	C4	H10	124.483
C2	C1	C3	126.834	C2	C1	C4	126.834
C3	C1	C4	106.333	C3	C5	C6	109.055
C3	C5	H11	126.503	C4	C6	C5	109.055
C4	C6	H12	126.503	C5	C3	H9	127.739
C5	C6	H12	124.442	C6	C4	H10	127.739
C6	C5	H11	124.442	H7	C2	H8	116.953

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3PW91/6-31G**

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	0.099
2	C	-0.325
3	C	-0.125
4	C	-0.125
5	C	-0.137
6	C	-0.137
7	H	0.139
8	H	0.139
9	H	0.117
10	H	0.117
11	H	0.119
12	H	0.119

<r²>	137.678
(<r²>)^1/2	11.734

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)