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	hartrees
Energy at 0K	-231.897768
Energy at 298.15K
HF Energy	-231.623371
Nuclear repulsion energy	175.456167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3172	3053	0.00
2	A_g	3142	3024	0.00
3	A_g	2015	1939	0.00
4	A_g	1495	1438	0.00
5	A_g	1394	1341	0.00
6	A_g	1170	1126	0.00
7	A_g	1035	996	0.00
8	A_g	884	851	0.00
9	A_g	530	510	0.00
10	A_g	226	217	0.00
11	A_u	3228	3106	2.68
12	A_u	1001	963	2.92
13	A_u	920	885	35.39
14	A_u	490	471	3.29
15	A_u	336	323	12.77
16	A_u	81	78	0.81
17	B_g	3228	3106	0.00
18	B_g	1001	964	0.00
19	B_g	892	858	0.00
20	B_g	671	646	0.00
21	B_g	284	274	0.00
22	B_u	3182	3062	3.17
23	B_u	3143	3024	16.63
24	B_u	2035	1958	105.32
25	B_u	1452	1397	0.39
26	B_u	1260	1212	16.55
27	B_u	1101	1060	2.96
28	B_u	885	852	96.47
29	B_u	532	512	33.03
30	B_u	120	116	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.657	0.000
C2	0.330	-0.657	0.000
C3	0.330	1.804	0.000
C4	-0.330	-1.804	0.000
C5	0.989	2.942	0.000
C6	-0.989	-2.942	0.000
H7	-1.422	0.671	0.000
H8	1.422	-0.671	0.000
H9	1.272	3.433	0.933
H10	1.272	3.433	-0.933
H11	-1.272	-3.433	0.933
H12	-1.272	-3.433	-0.933

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4699	1.3231	2.4606	2.6384	3.6587	1.0927	2.1988	3.3381	3.3381	4.2993	4.2993
C2	1.4699		2.4606	1.3231	3.6587	2.6384	2.1988	1.0927	4.2993	4.2993	3.3381	3.3381
C3	1.3231	2.4606		3.6674	1.3152	4.9256	2.0863	2.7057	2.1005	2.1005	5.5552	5.5552
C4	2.4606	1.3231	3.6674		4.9256	1.3152	2.7057	2.0863	5.5552	5.5552	2.1005	2.1005
C5	2.6384	3.6587	1.3152	4.9256		6.2076	3.3120	3.6395	1.0916	1.0916	6.8281	6.8281
C6	3.6587	2.6384	4.9256	1.3152	6.2076		3.6395	3.3120	6.8281	6.8281	1.0916	1.0916
H7	1.0927	2.1988	2.0863	2.7057	3.3120	3.6395		3.1460	3.9694	3.9694	4.2119	4.2119
H8	2.1988	1.0927	2.7057	2.0863	3.6395	3.3120	3.1460		4.2119	4.2119	3.9694	3.9694
H9	3.3381	4.2993	2.1005	5.5552	1.0916	6.8281	3.9694	4.2119		1.8659	7.3221	7.5561
H10	3.3381	4.2993	2.1005	5.5552	1.0916	6.8281	3.9694	4.2119	1.8659		7.5561	7.3221
H11	4.2993	3.3381	5.5552	2.1005	6.8281	1.0916	4.2119	3.9694	7.3221	7.5561		1.8659
H12	4.2993	3.3381	5.5552	2.1005	6.8281	1.0916	4.2119	3.9694	7.5561	7.3221	1.8659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.433	C1	C2	H8	117.434
C1	C3	C5	179.842	C2	C1	C3	123.433
C2	C1	H7	117.434	C2	C4	C6	179.842
C3	C1	H7	119.132	C3	C5	H9	121.278
C3	C5	H10	121.278	C4	C2	H8	119.132
C4	C6	H11	121.278	C4	C6	H12	121.278
H9	C5	H10	117.444	H11	C6	H12	117.444

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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