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	hartrees
Energy at 0K	-231.999943
Energy at 298.15K	-232.003681
HF Energy	-231.999943
Nuclear repulsion energy	175.130776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	3086	0.00
2	A_g	3055	3055	0.00
3	A_g	1971	1971	0.00
4	A_g	1457	1457	0.00
5	A_g	1358	1358	0.00
6	A_g	1147	1147	0.00
7	A_g	1011	1011	0.00
8	A_g	846	846	0.00
9	A_g	519	519	0.00
10	A_g	218	218	0.00
11	A_u	3131	3131	9.35
12	A_u	972	972	2.99
13	A_u	894	894	34.44
14	A_u	473	473	2.91
15	A_u	322	322	12.11
16	A_u	77	77	0.87
17	B_g	3131	3131	0.00
18	B_g	973	973	0.00
19	B_g	860	860	0.00
20	B_g	652	652	0.00
21	B_g	271	271	0.00
22	B_u	3097	3097	6.38
23	B_u	3055	3055	42.39
24	B_u	2001	2001	112.39
25	B_u	1413	1413	0.48
26	B_u	1233	1233	17.33
27	B_u	1084	1084	4.29
28	B_u	847	847	94.51
29	B_u	521	521	32.60
30	B_u	116	116	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.657	0.000
C2	0.328	-0.657	0.000
C3	0.328	1.810	0.000
C4	-0.328	-1.810	0.000
C5	0.984	2.949	0.000
C6	-0.984	-2.949	0.000
H7	-1.425	0.668	0.000
H8	1.425	-0.668	0.000
H9	1.269	3.448	0.935
H10	1.269	3.448	-0.935
H11	-1.269	-3.448	0.935
H12	-1.269	-3.448	-0.935

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4686	1.3262	2.4666	2.6414	3.6656	1.0974	2.1978	3.3486	3.3486	4.3137	4.3137
C2	1.4686		2.4666	1.3262	3.6656	2.6414	2.1978	1.0974	4.3137	4.3137	3.3486	3.3486
C3	1.3262	2.4666		3.6781	1.3153	4.9366	2.0920	2.7100	2.1079	2.1079	5.5735	5.5735
C4	2.4666	1.3262	3.6781		4.9366	1.3153	2.7100	2.0920	5.5735	5.5735	2.1079	2.1079
C5	2.6414	3.6656	1.3153	4.9366		6.2186	3.3180	3.6445	1.0970	1.0970	6.8465	6.8465
C6	3.6656	2.6414	4.9366	1.3153	6.2186		3.6445	3.3180	6.8465	6.8465	1.0970	1.0970
H7	1.0974	2.1978	2.0920	2.7100	3.3180	3.6445		3.1484	3.9824	3.9824	4.2236	4.2236
H8	2.1978	1.0974	2.7100	2.0920	3.6445	3.3180	3.1484		4.2236	4.2236	3.9824	3.9824
H9	3.3486	4.3137	2.1079	5.5735	1.0970	6.8465	3.9824	4.2236		1.8696	7.3478	7.5819
H10	3.3486	4.3137	2.1079	5.5735	1.0970	6.8465	3.9824	4.2236	1.8696		7.5819	7.3478
H11	4.3137	3.3486	5.5735	2.1079	6.8465	1.0970	4.2236	3.9824	7.3478	7.5819		1.8696
H12	4.3137	3.3486	5.5735	2.1079	6.8465	1.0970	4.2236	3.9824	7.5819	7.3478	1.8696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.828	C1	C2	H8	117.118
C1	C3	C5	179.711	C2	C1	C3	123.828
C2	C1	H7	117.118	C2	C4	C6	179.711
C3	C1	H7	119.054	C3	C5	H9	121.553
C3	C5	H10	121.553	C4	C2	H8	119.054
C4	C6	H11	121.553	C4	C6	H12	121.553
H9	C5	H10	116.894	H11	C6	H12	116.894

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

using model chemistry: B97D3/aug-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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Number	Element	Mulliken
1	C	1.247
2	C	1.247
3	C	-0.690
4	C	-0.690
5	C	0.982
6	C	0.982
7	H	-0.692
8	H	-0.692
9	H	-0.423
10	H	-0.423
11	H	-0.423
12	H	-0.423

	x	y	z
x	10.787	5.728	0.000
y	5.728	23.175	0.000
z	0.000	0.000	7.804

<r²>	247.156
(<r²>)^1/2	15.721

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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