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	hartrees
Energy at 0K	-229.506477
Energy at 298.15K	-229.510383
HF Energy	-229.506477
Nuclear repulsion energy	176.640912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3072	3017	0.00
2	A_g	3051	2996	0.00
3	A_g	2038	2001	0.00
4	A_g	1485	1458	0.00
5	A_g	1384	1360	0.00
6	A_g	1175	1154	0.00
7	A_g	1031	1013	0.00
8	A_g	876	861	0.00
9	A_g	545	535	0.00
10	A_g	225	221	0.00
11	A_u	3120	3063	1.20
12	A_u	1008	990	5.65
13	A_u	915	899	54.59
14	A_u	483	474	5.00
15	A_u	344	338	13.71
16	A_u	88	87	0.91
17	B_g	3120	3063	0.00
18	B_g	1010	992	0.00
19	B_g	882	866	0.00
20	B_g	678	666	0.00
21	B_g	304	298	0.00
22	B_u	3084	3029	5.81
23	B_u	3052	2997	3.01
24	B_u	2070	2033	96.64
25	B_u	1445	1419	4.34
26	B_u	1271	1248	1.96
27	B_u	1116	1096	5.32
28	B_u	877	861	155.82
29	B_u	539	529	26.86
30	B_u	118	116	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.650	0.000
C2	0.325	-0.650	0.000
C3	0.325	1.792	0.000
C4	-0.325	-1.792	0.000
C5	0.975	2.918	0.000
C6	-0.975	-2.918	0.000
H7	-1.424	0.651	0.000
H8	1.424	-0.651	0.000
H9	1.264	3.421	0.933
H10	1.264	3.421	-0.933
H11	-1.264	-3.421	0.933
H12	-1.264	-3.421	-0.933

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4537	1.3134	2.4420	2.6138	3.6270	1.0991	2.1798	3.3273	3.3273	4.2808	4.2808
C2	1.4537		2.4420	1.3134	3.6270	2.6138	2.1798	1.0991	4.2808	4.2808	3.3273	3.3273
C3	1.3134	2.4420		3.6419	1.3004	4.8858	2.0879	2.6787	2.0991	2.0991	5.5286	5.5286
C4	2.4420	1.3134	3.6419		4.8858	1.3004	2.6787	2.0879	5.5286	5.5286	2.0991	2.0991
C5	2.6138	3.6270	1.3004	4.8858		6.1531	3.3005	3.5972	1.0983	1.0983	6.7870	6.7870
C6	3.6270	2.6138	4.8858	1.3004	6.1531		3.5972	3.3005	6.7870	6.7870	1.0983	1.0983
H7	1.0991	2.1798	2.0879	2.6787	3.3005	3.5972		3.1314	3.9709	3.9709	4.1803	4.1803
H8	2.1798	1.0991	2.6787	2.0879	3.5972	3.3005	3.1314		4.1803	4.1803	3.9709	3.9709
H9	3.3273	4.2808	2.0991	5.5286	1.0983	6.7870	3.9709	4.1803		1.8652	7.2938	7.5285
H10	3.3273	4.2808	2.0991	5.5286	1.0983	6.7870	3.9709	4.1803	1.8652		7.5285	7.2938
H11	4.2808	3.3273	5.5286	2.0991	6.7870	1.0983	4.1803	3.9709	7.2938	7.5285		1.8652
H12	4.2808	3.3273	5.5286	2.0991	6.7870	1.0983	4.1803	3.9709	7.5285	7.2938	1.8652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.812	C1	C2	H8	116.587
C1	C3	C5	179.645	C2	C1	C3	123.812
C2	C1	H7	116.587	C2	C4	C6	179.645
C3	C1	H7	119.601	C3	C5	H9	121.882
C3	C5	H10	121.882	C4	C2	H8	119.601
C4	C6	H11	121.882	C4	C6	H12	121.882
H9	C5	H10	116.237	H11	C6	H12	116.237

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

using model chemistry: LSDA/3-21G*

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	-0.358
2	C	-0.358
3	C	0.202
4	C	0.202
5	C	-0.557
6	C	-0.557
7	H	0.241
8	H	0.241
9	H	0.236
10	H	0.236
11	H	0.236
12	H	0.236

	x	y	z
x	7.115	6.261	0.000
y	6.261	19.219	0.000
z	0.000	0.000	4.315

<r²>	242.112
(<r²>)^1/2	15.560

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

using model chemistry: LSDA/3-21G*

States and conformations

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