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	hartrees
Energy at 0K	-231.417927
Energy at 298.15K	-231.421739
HF Energy	-230.598570
Nuclear repulsion energy	174.772486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3093	0.00
2	A_g	3164	3067	0.00
3	A_g	2003	1941	0.00
4	A_g	1489	1443	0.00
5	A_g	1390	1347	0.00
6	A_g	1171	1135	0.00
7	A_g	1029	998	0.00
8	A_g	871	845	0.00
9	A_g	526	510	0.00
10	A_g	219	212	0.00
11	A_u	3261	3160	1.02
12	A_u	990	960	3.90
13	A_u	913	884	34.14
14	A_u	486	471	4.38
15	A_u	323	313	12.19
16	A_u	80	78	0.94
17	B_g	3261	3160	0.00
18	B_g	991	960	0.00
19	B_g	877	850	0.00
20	B_g	665	644	0.00
21	B_g	271	263	0.00
22	B_u	3200	3102	2.43
23	B_u	3165	3067	11.01
24	B_u	2019	1956	50.35
25	B_u	1449	1404	0.24
26	B_u	1247	1208	11.57
27	B_u	1088	1054	2.24
28	B_u	873	846	94.36
29	B_u	521	505	30.18
30	B_u	117	113	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.334	0.655	0.000
C2	0.334	-0.655	0.000
C3	0.334	1.806	0.000
C4	-0.334	-1.806	0.000
C5	1.005	2.948	0.000
C6	-1.005	-2.948	0.000
H7	-1.429	0.672	0.000
H8	1.429	-0.672	0.000
H9	1.290	3.434	0.937
H10	1.290	3.434	-0.937
H11	-1.290	-3.434	0.937
H12	-1.290	-3.434	-0.937

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4708	1.3315	2.4615	2.6559	3.6654	1.0953	2.2071	3.3525	3.3525	4.3025	4.3025
C2	1.4708		2.4615	1.3315	3.6654	2.6559	2.2071	1.0953	4.3025	4.3025	3.3525	3.3525
C3	1.3315	2.4615		3.6742	1.3244	4.9399	2.0973	2.7093	2.1073	2.1073	5.5658	5.5658
C4	2.4615	1.3315	3.6742		4.9399	1.3244	2.7093	2.0973	5.5658	5.5658	2.1073	2.1073
C5	2.6559	3.6654	1.3244	4.9399		6.2301	3.3333	3.6449	1.0934	1.0934	6.8469	6.8469
C6	3.6654	2.6559	4.9399	1.3244	6.2301		3.6449	3.3333	6.8469	6.8469	1.0934	1.0934
H7	1.0953	2.2071	2.0973	2.7093	3.3333	3.6449		3.1588	3.9880	3.9880	4.2135	4.2135
H8	2.2071	1.0953	2.7093	2.0973	3.6449	3.3333	3.1588		4.2135	4.2135	3.9880	3.9880
H9	3.3525	4.3025	2.1073	5.5658	1.0934	6.8469	3.9880	4.2135		1.8747	7.3364	7.5722
H10	3.3525	4.3025	2.1073	5.5658	1.0934	6.8469	3.9880	4.2135	1.8747		7.5722	7.3364
H11	4.3025	3.3525	5.5658	2.1073	6.8469	1.0934	4.2135	3.9880	7.3364	7.5722		1.8747
H12	4.3025	3.3525	5.5658	2.1073	6.8469	1.0934	4.2135	3.9880	7.5722	7.3364	1.8747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.815	C1	C2	H8	117.910
C1	C3	C5	179.718	C2	C1	C3	122.815
C2	C1	H7	117.910	C2	C4	C6	179.718
C3	C1	H7	119.275	C3	C5	H9	120.986
C3	C5	H10	120.986	C4	C2	H8	119.275
C4	C6	H11	120.986	C4	C6	H12	120.986
H9	C5	H10	118.029	H11	C6	H12	118.029

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

using model chemistry: MP2=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: MP2=FULL/aug-cc-pVDZ

States and conformations

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