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	hartrees
Energy at 0K	-232.111085
Energy at 298.15K	-232.116686
HF Energy	-232.111085
Nuclear repulsion energy	200.294516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3142	4.06
2	A₁	3164	3119	11.44
3	A₁	3089	3045	8.85
4	A₁	1656	1632	0.93
5	A₁	1489	1467	25.96
6	A₁	1427	1406	0.01
7	A₁	1341	1322	23.74
8	A₁	1083	1067	1.67
9	A₁	987	973	2.94
10	A₁	897	885	7.28
11	A₁	674	664	0.07
12	A₂	900	888	0.00
13	A₂	749	738	0.00
14	A₂	664	655	0.00
15	A₂	471	465	0.00
16	B₁	922	909	36.71
17	B₁	884	871	3.15
18	B₁	758	747	51.66
19	B₁	617	608	41.55
20	B₁	197	194	4.34
21	B₂	3182	3136	16.48
22	B₂	3176	3131	8.54
23	B₂	3154	3109	3.50
24	B₂	1569	1546	0.17
25	B₂	1300	1281	0.20
26	B₂	1226	1209	0.51
27	B₂	1084	1069	10.30
28	B₂	946	932	3.99
29	B₂	797	786	0.69
30	B₂	342	337	0.47

Atom	y (Å)	z (Å)
C1	0.000	0.759
C2	0.000	2.106
C3	1.180	-0.124
C4	-1.180	-0.124
C5	0.738	-1.408
C6	-0.738	-1.408
H7	0.929	2.673
H8	-0.929	2.673
H9	2.206	0.225
H10	-2.206	0.225
H11	1.351	-2.303
H12	-1.351	-2.303

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3468	1.4743	1.4743	2.2891	2.2891	2.1270	2.1270	2.2703	2.2703	3.3469	3.3469
C2	1.3468		2.5232	2.5232	3.5904	3.5904	1.0879	1.0879	2.8997	2.8997	4.6112	4.6112
C3	1.4743	2.5232		2.3609	1.3579	2.3081	2.8081	3.5029	1.0836	3.4049	2.1855	3.3400
C4	1.4743	2.5232	2.3609		2.3081	1.3579	3.5029	2.8081	3.4049	1.0836	3.3400	2.1855
C5	2.2891	3.5904	1.3579	2.3081		1.4755	4.0850	4.4077	2.1959	3.3665	1.0850	2.2724
C6	2.2891	3.5904	2.3081	1.3579	1.4755		4.4077	4.0850	3.3665	2.1959	2.2724	1.0850
H7	2.1270	1.0879	2.8081	3.5029	4.0850	4.4077		1.8573	2.7616	3.9778	4.9935	5.4730
H8	2.1270	1.0879	3.5029	2.8081	4.4077	4.0850	1.8573		3.9778	2.7616	5.4730	4.9935
H9	2.2703	2.8997	1.0836	3.4049	2.1959	3.3665	2.7616	3.9778		4.4130	2.6683	4.3639
H10	2.2703	2.8997	3.4049	1.0836	3.3665	2.1959	3.9778	2.7616	4.4130		4.3639	2.6683
H11	3.3469	4.6112	2.1855	3.3400	1.0850	2.2724	4.9935	5.4730	2.6683	4.3639		2.7020
H12	3.3469	4.6112	3.3400	2.1855	2.2724	1.0850	5.4730	4.9935	4.3639	2.6683	2.7020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.397	C1	C2	H8	121.397
C1	C3	C5	107.775	C1	C3	H9	124.429
C1	C4	C6	107.775	C1	C4	H10	124.429
C2	C1	C3	126.804	C2	C1	C4	126.804
C3	C1	C4	106.392	C3	C5	C6	109.029
C3	C5	H11	126.556	C4	C6	C5	109.029
C4	C6	H12	126.556	C5	C3	H9	127.795
C5	C6	H12	124.416	C6	C4	H10	127.795
C6	C5	H11	124.416	H7	C2	H8	117.207

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B97D3/TZVP

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	0.101
2	C	-0.174
3	C	-0.172
4	C	-0.172
5	C	-0.081
6	C	-0.081
7	H	0.111
8	H	0.111
9	H	0.091
10	H	0.091
11	H	0.088
12	H	0.088

<r²>	138.931
(<r²>)^1/2	11.787

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)