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	hartrees
Energy at 0K	-231.468150
Energy at 298.15K	-231.471983
HF Energy	-230.598688
Nuclear repulsion energy	174.582397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3184	3184	0.00
2	A_g	3152	3152	0.00
3	A_g	2030	2030	0.00
4	A_g	1509	1509	0.00
5	A_g	1405	1405	0.00
6	A_g	1175	1175	0.00
7	A_g	1036	1036	0.00
8	A_g	884	884	0.00
9	A_g	526	526	0.00
10	A_g	220	220	0.00
11	A_u	3241	3241	3.98
12	A_u	1006	1006	4.48
13	A_u	910	910	31.97
14	A_u	484	484	3.64
15	A_u	324	324	11.76
16	A_u	78	78	0.67
17	B_g	3241	3241	0.00
18	B_g	1006	1006	0.00
19	B_g	886	886	0.00
20	B_g	661	661	0.00
21	B_g	277	277	0.00
22	B_u	3192	3192	3.59
23	B_u	3152	3152	15.00
24	B_u	2039	2039	68.19
25	B_u	1466	1466	0.16
26	B_u	1265	1265	16.81
27	B_u	1097	1097	1.15
28	B_u	885	885	88.40
29	B_u	519	519	28.84
30	B_u	118	118	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.334	0.660	0.000
C2	0.334	-0.660	0.000
C3	0.334	1.810	0.000
C4	-0.334	-1.810	0.000
C5	1.002	2.954	0.000
C6	-1.002	-2.954	0.000
H7	-1.429	0.677	0.000
H8	1.429	-0.677	0.000
H9	1.287	3.441	0.937
H10	1.287	3.441	-0.937
H11	-1.287	-3.441	0.937
H12	-1.287	-3.441	-0.937

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4803	1.3295	2.4705	2.6541	3.6754	1.0953	2.2132	3.3525	3.3525	4.3142	4.3142
C2	1.4803		2.4705	1.3295	3.6754	2.6541	2.2132	1.0953	4.3142	4.3142	3.3525	3.3525
C3	1.3295	2.4705		3.6810	1.3246	4.9475	2.0957	2.7176	2.1090	2.1090	5.5752	5.5752
C4	2.4705	1.3295	3.6810		4.9475	1.3246	2.7176	2.0957	5.5752	5.5752	2.1090	2.1090
C5	2.6541	3.6754	1.3246	4.9475		6.2381	3.3308	3.6558	1.0942	1.0942	6.8568	6.8568
C6	3.6754	2.6541	4.9475	1.3246	6.2381		3.6558	3.3308	6.8568	6.8568	1.0942	1.0942
H7	1.0953	2.2132	2.0957	2.7176	3.3308	3.6558		3.1630	3.9870	3.9870	4.2263	4.2263
H8	2.2132	1.0953	2.7176	2.0957	3.6558	3.3308	3.1630		4.2263	4.2263	3.9870	3.9870
H9	3.3525	4.3142	2.1090	5.5752	1.0942	6.8568	3.9870	4.2263		1.8744	7.3483	7.5836
H10	3.3525	4.3142	2.1090	5.5752	1.0942	6.8568	3.9870	4.2263	1.8744		7.5836	7.3483
H11	4.3142	3.3525	5.5752	2.1090	6.8568	1.0942	4.2263	3.9870	7.3483	7.5836		1.8744
H12	4.3142	3.3525	5.5752	2.1090	6.8568	1.0942	4.2263	3.9870	7.5836	7.3483	1.8744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.015	C1	C2	H8	117.697
C1	C3	C5	179.860	C2	C1	C3	123.015
C2	C1	H7	117.697	C2	C4	C6	179.860
C3	C1	H7	119.288	C3	C5	H9	121.071
C3	C5	H10	121.071	C4	C2	H8	119.288
C4	C6	H11	121.071	C4	C6	H12	121.071
H9	C5	H10	117.857	H11	C6	H12	117.857

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

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

States and conformations

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