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	hartrees
Energy at 0K	-232.052122
Energy at 298.15K	-232.057698
HF Energy	-232.052122
Nuclear repulsion energy	199.613688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3144	5.70
2	A₁	3176	3121	14.39
3	A₁	3100	3047	10.67
4	A₁	1659	1631	1.17
5	A₁	1494	1468	28.68
6	A₁	1429	1404	0.15
7	A₁	1345	1321	21.40
8	A₁	1083	1064	1.73
9	A₁	993	976	2.53
10	A₁	899	883	7.18
11	A₁	669	657	0.08
12	A₂	899	883	0.00
13	A₂	749	736	0.00
14	A₂	664	652	0.00
15	A₂	471	462	0.00
16	B₁	922	906	41.29
17	B₁	887	871	1.78
18	B₁	762	749	58.32
19	B₁	618	607	48.48
20	B₁	200	196	5.29
21	B₂	3193	3138	20.81
22	B₂	3191	3136	11.87
23	B₂	3165	3111	3.32
24	B₂	1573	1546	0.56
25	B₂	1306	1283	0.40
26	B₂	1229	1208	0.42
27	B₂	1084	1066	10.39
28	B₂	947	931	4.22
29	B₂	791	778	0.83
30	B₂	337	331	0.49

Atom	y (Å)	z (Å)
C1	0.000	0.760
C2	0.000	2.115
C3	1.184	-0.123
C4	-1.184	-0.123
C5	0.739	-1.414
C6	-0.739	-1.414
H7	0.931	2.683
H8	-0.931	2.683
H9	2.212	0.227
H10	-2.212	0.227
H11	1.355	-2.311
H12	-1.355	-2.311

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3544	1.4773	1.4773	2.2965	2.2965	2.1358	2.1358	2.2754	2.2754	3.3566	3.3566
C2	1.3544		2.5320	2.5320	3.6053	3.6053	1.0904	1.0904	2.9081	2.9081	4.6281	4.6281
C3	1.4773	2.5320		2.3675	1.3649	2.3157	2.8175	3.5137	1.0863	3.4137	2.1939	3.3507
C4	1.4773	2.5320	2.3675		2.3157	1.3649	3.5137	2.8175	3.4137	1.0863	3.3507	2.1939
C5	2.2965	3.6053	1.3649	2.3157		1.4782	4.1011	4.4239	2.2049	3.3765	1.0876	2.2776
C6	2.2965	3.6053	2.3157	1.3649	1.4782		4.4239	4.1011	3.3765	2.2049	2.2776	1.0876
H7	2.1358	1.0904	2.8175	3.5137	4.1011	4.4239		1.8618	2.7698	3.9885	5.0113	5.4915
H8	2.1358	1.0904	3.5137	2.8175	4.4239	4.1011	1.8618		3.9885	2.7698	5.4915	5.0113
H9	2.2754	2.9081	1.0863	3.4137	2.2049	3.3765	2.7698	3.9885		4.4240	2.6785	4.3772
H10	2.2754	2.9081	3.4137	1.0863	3.3765	2.2049	3.9885	2.7698	4.4240		4.3772	2.6785
H11	3.3566	4.6281	2.1939	3.3507	1.0876	2.2776	5.0113	5.4915	2.6785	4.3772		2.7092
H12	3.3566	4.6281	3.3507	2.1939	2.2776	1.0876	5.4915	5.0113	4.3772	2.6785	2.7092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.601	C1	C2	H8	121.601
C1	C3	C5	108.220	C1	C3	H9	124.062
C1	C4	C6	108.220	C1	C4	H10	124.062
C2	C1	C3	127.105	C2	C1	C4	127.105
C3	C1	C4	105.789	C3	C5	C6	108.885
C3	C5	H11	126.791	C4	C6	C5	108.885
C4	C6	H12	126.791	C5	C3	H9	127.718
C5	C6	H12	124.324	C6	C4	H10	127.718
C6	C5	H11	124.324	H7	C2	H8	116.799

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B97D3/6-31+G**

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	0.293
2	C	-0.248
3	C	-0.291
4	C	-0.291
5	C	-0.151
6	C	-0.151
7	H	0.152
8	H	0.152
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134

<r²>	139.902
(<r²>)^1/2	11.828

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)