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	hartrees
Energy at 0K	-231.487606
Energy at 298.15K	-231.493326
HF Energy	-230.662349
Nuclear repulsion energy	199.066875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3133	4.63
2	A₁	3249	3109	5.36
3	A₁	3178	3040	4.28
4	A₁	1750	1674	1.61
5	A₁	1587	1519	16.93
6	A₁	1469	1405	0.13
7	A₁	1384	1325	17.40
8	A₁	1102	1054	0.72
9	A₁	1010	967	1.47
10	A₁	912	872	6.93
11	A₁	675	646	0.00
12	A₂	925	885	0.00
13	A₂	785	751	0.00
14	A₂	697	667	0.00
15	A₂	484	463	0.00
16	B₁	950	909	27.49
17	B₁	932	891	1.16
18	B₁	786	752	51.79
19	B₁	620	593	26.77
20	B₁	202	194	3.15
21	B₂	3274	3132	7.24
22	B₂	3267	3126	13.49
23	B₂	3240	3100	1.96
24	B₂	1655	1583	0.00
25	B₂	1371	1311	0.04
26	B₂	1262	1207	0.09
27	B₂	1106	1058	5.65
28	B₂	972	930	1.81
29	B₂	810	775	1.00
30	B₂	341	326	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.767
C2	0.000	2.119
C3	1.187	-0.127
C4	-1.187	-0.127
C5	0.745	-1.414
C6	-0.745	-1.414
H7	0.936	2.688
H8	-0.936	2.688
H9	2.223	0.220
H10	-2.223	0.220
H11	1.365	-2.315
H12	-1.365	-2.315

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3516	1.4864	1.4864	2.3053	2.3053	2.1372	2.1372	2.2893	2.2893	3.3711	3.3711
C2	1.3516		2.5406	2.5406	3.6109	3.6109	1.0960	1.0960	2.9235	2.9235	4.6393	4.6393
C3	1.4864	2.5406		2.3742	1.3609	2.3215	2.8269	3.5267	1.0926	3.4277	2.1950	3.3615
C4	1.4864	2.5406	2.3742		2.3215	1.3609	3.5267	2.8269	3.4277	1.0926	3.3615	2.1950
C5	2.3053	3.6109	1.3609	2.3215		1.4900	4.1073	4.4340	2.2036	3.3883	1.0935	2.2943
C6	2.3053	3.6109	2.3215	1.3609	1.4900		4.4340	4.1073	3.3883	2.2036	2.2943	1.0935
H7	2.1372	1.0960	2.8269	3.5267	4.1073	4.4340		1.8727	2.7835	4.0092	5.0219	5.5075
H8	2.1372	1.0960	3.5267	2.8269	4.4340	4.1073	1.8727		4.0092	2.7835	5.5075	5.0219
H9	2.2893	2.9235	1.0926	3.4277	2.2036	3.3883	2.7835	4.0092		4.4459	2.6764	4.3933
H10	2.2893	2.9235	3.4277	1.0926	3.3883	2.2036	4.0092	2.7835	4.4459		4.3933	2.6764
H11	3.3711	4.6393	2.1950	3.3615	1.0935	2.2943	5.0219	5.5075	2.6764	4.3933		2.7302
H12	3.3711	4.6393	3.3615	2.1950	2.2943	1.0935	5.5075	5.0219	4.3933	2.6764	2.7302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.313	C1	C2	H8	121.313
C1	C3	C5	108.044	C1	C3	H9	124.456
C1	C4	C6	108.044	C1	C4	H10	124.456
C2	C1	C3	127.001	C2	C1	C4	127.001
C3	C1	C4	105.998	C3	C5	C6	108.957
C3	C5	H11	126.496	C4	C6	C5	108.957
C4	C6	H12	126.496	C5	C3	H9	127.499
C5	C6	H12	124.546	C6	C4	H10	127.499
C6	C5	H11	124.546	H7	C2	H8	117.374

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: CCD/cc-pVDZ

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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All results from a given calculation for C6H6 (Fulvene)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)