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	hartrees
Energy at 0K	-231.940922
Energy at 298.15K	-231.933174
HF Energy	-232.127205
Nuclear repulsion energy	176.137598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3029	0.00
2	A_g	3133	3008	0.00
3	A_g	2043	1962	0.00
4	A_g	1526	1465	0.00
5	A_g	1421	1365	0.00
6	A_g	1183	1136	0.00
7	A_g	1050	1008	0.00
8	A_g	879	844	0.00
9	A_g	541	520	0.00
10	A_g	240	231	0.00
11	A_u	3199	3072	11.23
12	A_u	1030	989	0.04
13	A_u	934	897	30.25
14	A_u	492	472	2.51
15	A_u	370	355	7.67
16	A_u	87	84	0.34
17	B_g	3199	3072	0.00
18	B_g	1032	991	0.00
19	B_g	898	862	0.00
20	B_g	678	651	0.00
21	B_g	334	321	0.00
22	B_u	3163	3037	10.00
23	B_u	3133	3008	30.00
24	B_u	2069	1987	85.63
25	B_u	1487	1428	0.82
26	B_u	1290	1239	13.98
27	B_u	1123	1079	2.37
28	B_u	879	844	101.55
29	B_u	556	533	20.96
30	B_u	126	121	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.658	0.000
C2	0.326	-0.658	0.000
C3	0.326	1.801	0.000
C4	-0.326	-1.801	0.000
C5	0.974	2.935	0.000
C6	-0.974	-2.935	0.000
H7	-1.415	0.668	0.000
H8	1.415	-0.668	0.000
H9	1.257	3.433	0.927
H10	1.257	3.433	-0.927
H11	-1.257	-3.433	0.927
H12	-1.257	-3.433	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4685	1.3162	2.4595	2.6217	3.6509	1.0897	2.1887	3.3266	3.3266	4.2969	4.2969
C2	1.4685		2.4595	1.3162	3.6509	2.6217	2.1887	1.0897	4.2969	4.2969	3.3266	3.3266
C3	1.3162	2.4595		3.6614	1.3056	4.9115	2.0777	2.6992	2.0948	2.0948	5.5467	5.5467
C4	2.4595	1.3162	3.6614		4.9115	1.3056	2.6992	2.0777	5.5467	5.5467	2.0948	2.0948
C5	2.6217	3.6509	1.3056	4.9115		6.1845	3.2935	3.6300	1.0895	1.0895	6.8109	6.8109
C6	3.6509	2.6217	4.9115	1.3056	6.1845		3.6300	3.2935	6.8109	6.8109	1.0895	1.0895
H7	1.0897	2.1887	2.0777	2.6992	3.2935	3.6300		3.1304	3.9558	3.9558	4.2075	4.2075
H8	2.1887	1.0897	2.6992	2.0777	3.6300	3.2935	3.1304		4.2075	4.2075	3.9558	3.9558
H9	3.3266	4.2969	2.0948	5.5467	1.0895	6.8109	3.9558	4.2075		1.8530	7.3123	7.5434
H10	3.3266	4.2969	2.0948	5.5467	1.0895	6.8109	3.9558	4.2075	1.8530		7.5434	7.3123
H11	4.2969	3.3266	5.5467	2.0948	6.8109	1.0895	4.2075	3.9558	7.3123	7.5434		1.8530
H12	4.2969	3.3266	5.5467	2.0948	6.8109	1.0895	4.2075	3.9558	7.5434	7.3123	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.022	C1	C2	H8	116.904
C1	C3	C5	179.972	C2	C1	C3	124.022
C2	C1	H7	116.904	C2	C4	C6	179.972
C3	C1	H7	119.075	C3	C5	H9	121.765
C3	C5	H10	121.765	C4	C2	H8	119.075
C4	C6	H11	121.765	C4	C6	H12	121.765
H9	C5	H10	116.469	H11	C6	H12	116.469

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

using model chemistry: G3B3

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	-0.290
2	C	-0.290
3	C	0.329
4	C	0.329
5	C	-0.535
6	C	-0.535
7	H	0.160
8	H	0.160
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168

<r²>	244.230
(<r²>)^1/2	15.628

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

using model chemistry: G3B3

States and conformations

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