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	hartrees
Energy at 0K	-232.136680
Energy at 298.15K	-232.140701
HF Energy	-232.136680
Nuclear repulsion energy	176.182057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3150	3026	0.00
2	A_g	3125	3003	0.00
3	A_g	2043	1963	0.00
4	A_g	1517	1458	0.00
5	A_g	1409	1354	0.00
6	A_g	1177	1130	0.00
7	A_g	1046	1005	0.00
8	A_g	878	843	0.00
9	A_g	540	519	0.00
10	A_g	239	230	0.00
11	A_u	3197	3072	9.24
12	A_u	1019	979	0.11
13	A_u	930	894	29.84
14	A_u	491	471	2.42
15	A_u	367	353	7.78
16	A_u	87	83	0.33
17	B_g	3197	3072	0.00
18	B_g	1021	981	0.00
19	B_g	895	860	0.00
20	B_g	677	651	0.00
21	B_g	332	319	0.00
22	B_u	3159	3035	9.30
23	B_u	3126	3003	24.90
24	B_u	2068	1987	91.22
25	B_u	1474	1416	0.52
26	B_u	1279	1229	14.47
27	B_u	1119	1075	2.06
28	B_u	878	844	97.44
29	B_u	554	532	21.50
30	B_u	125	120	0.67

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	0.972	2.935	0.000
C6	-0.972	-2.935	0.000
H7	-1.415	0.670	0.000
H8	1.415	-0.670	0.000
H9	1.254	3.432	0.927
H10	1.254	3.432	-0.927
H11	-1.254	-3.432	0.927
H12	-1.254	-3.432	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4682	1.3160	2.4592	2.6211	3.6507	1.0891	2.1892	3.3239	3.3239	4.2948	4.2948
C2	1.4682		2.4592	1.3160	3.6507	2.6211	2.1892	1.0891	4.2948	4.2948	3.3239	3.3239
C3	1.3160	2.4592		3.6610	1.3052	4.9111	2.0757	2.7007	2.0926	2.0926	5.5442	5.5442
C4	2.4592	1.3160	3.6610		4.9111	1.3052	2.7007	2.0757	5.5442	5.5442	2.0926	2.0926
C5	2.6211	3.6507	1.3052	4.9111		6.1839	3.2905	3.6323	1.0886	1.0886	6.8082	6.8082
C6	3.6507	2.6211	4.9111	1.3052	6.1839		3.6323	3.2905	6.8082	6.8082	1.0886	1.0886
H7	1.0891	2.1892	2.0757	2.7007	3.2905	3.6323		3.1308	3.9506	3.9506	4.2082	4.2082
H8	2.1892	1.0891	2.7007	2.0757	3.6323	3.2905	3.1308		4.2082	4.2082	3.9506	3.9506
H9	3.3239	4.2948	2.0926	5.5442	1.0886	6.8082	3.9506	4.2082		1.8536	7.3072	7.5387
H10	3.3239	4.2948	2.0926	5.5442	1.0886	6.8082	3.9506	4.2082	1.8536		7.5387	7.3072
H11	4.2948	3.3239	5.5442	2.0926	6.8082	1.0886	4.2082	3.9506	7.3072	7.5387		1.8536
H12	4.2948	3.3239	5.5442	2.0926	6.8082	1.0886	4.2082	3.9506	7.5387	7.3072	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.989	C1	C2	H8	116.982
C1	C3	C5	179.984	C2	C1	C3	123.989
C2	C1	H7	116.982	C2	C4	C6	179.984
C3	C1	H7	119.028	C3	C5	H9	121.635
C3	C5	H10	121.635	C4	C2	H8	119.028
C4	C6	H11	121.635	C4	C6	H12	121.635
H9	C5	H10	116.731	H11	C6	H12	116.731

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

using model chemistry: B3LYPultrafine/6-31G**

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	-0.228
2	C	-0.228
3	C	0.273
4	C	0.273
5	C	-0.414
6	C	-0.414
7	H	0.116
8	H	0.116
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126

	x	y	z
x	7.749	6.224	0.000
y	6.224	19.793	0.000
z	0.000	0.000	4.946

<r²>	244.116
(<r²>)^1/2	15.624

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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