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	hartrees
Energy at 0K	-231.897774
Energy at 298.15K	-231.901675
HF Energy	-231.623377
Nuclear repulsion energy	175.454148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3173	3052	0.00
2	A_g	3143	3023	0.00
3	A_g	2015	1938	0.00
4	A_g	1495	1438	0.00
5	A_g	1394	1340	0.00
6	A_g	1170	1125	0.00
7	A_g	1035	996	0.00
8	A_g	885	851	0.00
9	A_g	530	510	0.00
10	A_g	226	217	0.00
11	A_u	3229	3105	2.69
12	A_u	1001	963	2.93
13	A_u	920	885	35.47
14	A_u	490	472	3.29
15	A_u	337	324	12.75
16	A_u	82	79	0.82
17	B_g	3229	3105	0.00
18	B_g	1001	963	0.00
19	B_g	892	858	0.00
20	B_g	671	646	0.00
21	B_g	285	274	0.00
22	B_u	3182	3061	3.17
23	B_u	3144	3024	16.64
24	B_u	2035	1957	105.39
25	B_u	1452	1397	0.38
26	B_u	1260	1212	16.56
27	B_u	1101	1059	2.95
28	B_u	885	851	96.45
29	B_u	532	512	33.06
30	B_u	121	116	0.99

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	0.988	2.942	0.000
C6	-0.988	-2.942	0.000
H7	-1.422	0.671	0.000
H8	1.422	-0.671	0.000
H9	1.271	3.433	0.933
H10	1.271	3.433	-0.933
H11	-1.271	-3.433	0.933
H12	-1.271	-3.433	-0.933

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4699	1.3231	2.4607	2.6384	3.6589	1.0927	2.1988	3.3381	3.3381	4.2995	4.2995
C2	1.4699		2.4607	1.3231	3.6589	2.6384	2.1988	1.0927	4.2995	4.2995	3.3381	3.3381
C3	1.3231	2.4607		3.6675	1.3152	4.9258	2.0862	2.7058	2.1005	2.1005	5.5553	5.5553
C4	2.4607	1.3231	3.6675		4.9258	1.3152	2.7058	2.0862	5.5553	5.5553	2.1005	2.1005
C5	2.6384	3.6589	1.3152	4.9258		6.2078	3.3119	3.6398	1.0916	1.0916	6.8283	6.8283
C6	3.6589	2.6384	4.9258	1.3152	6.2078		3.6398	3.3119	6.8283	6.8283	1.0916	1.0916
H7	1.0927	2.1988	2.0862	2.7058	3.3119	3.6398		3.1459	3.9692	3.9692	4.2122	4.2122
H8	2.1988	1.0927	2.7058	2.0862	3.6398	3.3119	3.1459		4.2122	4.2122	3.9692	3.9692
H9	3.3381	4.2995	2.1005	5.5553	1.0916	6.8283	3.9692	4.2122		1.8659	7.3223	7.5563
H10	3.3381	4.2995	2.1005	5.5553	1.0916	6.8283	3.9692	4.2122	1.8659		7.5563	7.3223
H11	4.2995	3.3381	5.5553	2.1005	6.8283	1.0916	4.2122	3.9692	7.3223	7.5563		1.8659
H12	4.2995	3.3381	5.5553	2.1005	6.8283	1.0916	4.2122	3.9692	7.5563	7.3223	1.8659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.440	C1	C2	H8	117.431
C1	C3	C5	179.853	C2	C1	C3	123.440
C2	C1	H7	117.431	C2	C4	C6	179.853
C3	C1	H7	119.130	C3	C5	H9	121.278
C3	C5	H10	121.278	C4	C2	H8	119.130
C4	C6	H11	121.278	C4	C6	H12	121.278
H9	C5	H10	117.443	H11	C6	H12	117.443

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

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

States and conformations

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