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	hartrees
Energy at 0K	-232.149104
Energy at 298.15K	-232.153100
HF Energy	-232.149104
Nuclear repulsion energy	175.952400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3031	0.00
2	A_g	3124	3007	0.00
3	A_g	2025	1949	0.00
4	A_g	1508	1451	0.00
5	A_g	1402	1350	0.00
6	A_g	1174	1130	0.00
7	A_g	1040	1002	0.00
8	A_g	883	850	0.00
9	A_g	536	516	0.00
10	A_g	238	229	0.00
11	A_u	3196	3077	4.78
12	A_u	1016	978	0.63
13	A_u	923	888	38.05
14	A_u	490	472	2.54
15	A_u	361	347	16.56
16	A_u	85	82	0.67
17	B_g	3196	3077	0.00
18	B_g	1018	980	0.00
19	B_g	891	858	0.00
20	B_g	674	649	0.00
21	B_g	324	312	0.00
22	B_u	3158	3040	5.51
23	B_u	3124	3007	21.17
24	B_u	2048	1972	126.58
25	B_u	1465	1411	0.34
26	B_u	1275	1227	17.23
27	B_u	1112	1071	3.58
28	B_u	883	850	118.77
29	B_u	549	528	35.14
30	B_u	125	120	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.658	0.000
C2	0.326	-0.658	0.000
C3	0.326	1.804	0.000
C4	-0.326	-1.804	0.000
C5	0.969	2.942	0.000
C6	-0.969	-2.942	0.000
H7	-1.415	0.673	0.000
H8	1.415	-0.673	0.000
H9	1.248	3.438	0.928
H10	1.248	3.438	-0.928
H11	-1.248	-3.438	0.928
H12	-1.248	-3.438	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4692	1.3177	2.4619	2.6255	3.6578	1.0893	2.1918	3.3268	3.3268	4.3007	4.3007
C2	1.4692		2.4619	1.3177	3.6578	2.6255	2.1918	1.0893	4.3007	4.3007	3.3268	3.3268
C3	1.3177	2.4619		3.6656	1.3079	4.9195	2.0757	2.7057	2.0940	2.0940	5.5514	5.5514
C4	2.4619	1.3177	3.6656		4.9195	1.3079	2.7057	2.0757	5.5514	5.5514	2.0940	2.0940
C5	2.6255	3.6578	1.3079	4.9195		6.1958	3.2913	3.6431	1.0887	1.0887	6.8185	6.8185
C6	3.6578	2.6255	4.9195	1.3079	6.1958		3.6431	3.2913	6.8185	6.8185	1.0887	1.0887
H7	1.0893	2.1918	2.0757	2.7057	3.2913	3.6431		3.1341	3.9498	3.9498	4.2183	4.2183
H8	2.1918	1.0893	2.7057	2.0757	3.6431	3.2913	3.1341		4.2183	4.2183	3.9498	3.9498
H9	3.3268	4.3007	2.0940	5.5514	1.0887	6.8185	3.9498	4.2183		1.8561	7.3159	7.5477
H10	3.3268	4.3007	2.0940	5.5514	1.0887	6.8185	3.9498	4.2183	1.8561		7.5477	7.3159
H11	4.3007	3.3268	5.5514	2.0940	6.8185	1.0887	4.2183	3.9498	7.3159	7.5477		1.8561
H12	4.3007	3.3268	5.5514	2.0940	6.8185	1.0887	4.2183	3.9498	7.5477	7.3159	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.023	C1	C2	H8	117.114
C1	C3	C5	179.805	C2	C1	C3	124.023
C2	C1	H7	117.114	C2	C4	C6	179.805
C3	C1	H7	118.863	C3	C5	H9	121.522
C3	C5	H10	121.522	C4	C2	H8	118.863
C4	C6	H11	121.522	C4	C6	H12	121.522
H9	C5	H10	116.955	H11	C6	H12	116.955

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

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

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	-0.217
2	C	-0.217
3	C	0.183
4	C	0.183
5	C	-0.435
6	C	-0.435
7	H	0.155
8	H	0.155
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157

	x	y	z
x	9.688	5.949	0.000
y	5.949	21.782	0.000
z	0.000	0.000	6.583

<r²>	245.574
(<r²>)^1/2	15.671

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

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

States and conformations

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