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	hartrees
Energy at 0K	-232.111613
Energy at 298.15K	-232.115632
HF Energy	-232.111613
Nuclear repulsion energy	177.307190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3169	0.00
2	A_g	3142	3142	0.00
3	A_g	2060	2060	0.00
4	A_g	1516	1516	0.00
5	A_g	1402	1402	0.00
6	A_g	1173	1173	0.00
7	A_g	1049	1049	0.00
8	A_g	897	897	0.00
9	A_g	546	546	0.00
10	A_g	233	233	0.00
11	A_u	3222	3222	1.54
12	A_u	1023	1023	2.08
13	A_u	921	921	36.35
14	A_u	482	482	2.87
15	A_u	360	360	15.12
16	A_u	77	77	0.44
17	B_g	3222	3222	0.00
18	B_g	1025	1025	0.00
19	B_g	898	898	0.00
20	B_g	681	681	0.00
21	B_g	327	327	0.00
22	B_u	3177	3177	3.68
23	B_u	3143	3143	10.77
24	B_u	2074	2074	168.93
25	B_u	1470	1470	1.53
26	B_u	1267	1267	17.13
27	B_u	1118	1118	1.83
28	B_u	898	898	105.23
29	B_u	556	556	36.42
30	B_u	122	122	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.656	0.000
C2	0.326	-0.656	0.000
C3	0.326	1.786	0.000
C4	-0.326	-1.786	0.000
C5	0.980	2.907	0.000
C6	-0.980	-2.907	0.000
H7	-1.411	0.676	0.000
H8	1.411	-0.676	0.000
H9	1.260	3.394	0.927
H10	1.260	3.394	-0.927
H11	-1.260	-3.394	0.927
H12	-1.260	-3.394	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4648	1.3054	2.4421	2.6031	3.6227	1.0849	2.1887	3.2974	3.2974	4.2578	4.2578
C2	1.4648		2.4421	1.3054	3.6227	2.6031	2.1887	1.0849	4.2578	4.2578	3.2974	3.2974
C3	1.3054	2.4421		3.6318	1.2978	4.8722	2.0619	2.6904	2.0773	2.0773	5.4963	5.4963
C4	2.4421	1.3054	3.6318		4.8722	1.2978	2.6904	2.0619	5.4963	5.4963	2.0773	2.0773
C5	2.6031	3.6227	1.2978	4.8722		6.1363	3.2706	3.6090	1.0837	1.0837	6.7514	6.7514
C6	3.6227	2.6031	4.8722	1.2978	6.1363		3.6090	3.2706	6.7514	6.7514	1.0837	1.0837
H7	1.0849	2.1887	2.0619	2.6904	3.2706	3.6090		3.1287	3.9221	3.9221	4.1762	4.1762
H8	2.1887	1.0849	2.6904	2.0619	3.6090	3.2706	3.1287		4.1762	4.1762	3.9221	3.9221
H9	3.2974	4.2578	2.0773	5.4963	1.0837	6.7514	3.9221	4.1762		1.8540	7.2402	7.4738
H10	3.2974	4.2578	2.0773	5.4963	1.0837	6.7514	3.9221	4.1762	1.8540		7.4738	7.2402
H11	4.2578	3.2974	5.4963	2.0773	6.7514	1.0837	4.1762	3.9221	7.2402	7.4738		1.8540
H12	4.2578	3.2974	5.4963	2.0773	6.7514	1.0837	4.1762	3.9221	7.4738	7.2402	1.8540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.563	C1	C2	H8	117.502
C1	C3	C5	179.744	C2	C1	C3	123.563
C2	C1	H7	117.502	C2	C4	C6	179.744
C3	C1	H7	118.935	C3	C5	H9	121.193
C3	C5	H10	121.193	C4	C2	H8	118.935
C4	C6	H11	121.193	C4	C6	H12	121.193
H9	C5	H10	117.613	H11	C6	H12	117.613

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.523
2	C	-0.523
3	C	0.544
4	C	0.544
5	C	-0.531
6	C	-0.531
7	H	0.153
8	H	0.153
9	H	0.179
10	H	0.179
11	H	0.179
12	H	0.179

	x	y	z
x	10.236	5.393	0.000
y	5.393	21.021	0.000
z	0.000	0.000	7.395

<r²>	241.078
(<r²>)^1/2	15.527

All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)