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	hartrees
Energy at 0K	-231.258072
Energy at 298.15K	-231.262247
HF Energy	-230.594359
Nuclear repulsion energy	176.054755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3285	3028	0.00
2	A_g	3252	2998	0.00
3	A_g	2143	1975	0.00
4	A_g	1576	1453	0.00
5	A_g	1453	1340	0.00
6	A_g	1215	1120	0.00
7	A_g	1087	1002	0.00
8	A_g	937	864	0.00
9	A_g	559	516	0.00
10	A_g	243	224	0.00
11	A_u	3345	3083	3.29
12	A_u	1058	975	1.10
13	A_u	962	886	34.92
14	A_u	508	468	3.23
15	A_u	368	339	10.49
16	A_u	80	74	0.33
17	B_g	3345	3083	0.00
18	B_g	1060	977	0.00
19	B_g	936	863	0.00
20	B_g	701	646	0.00
21	B_g	339	312	0.00
22	B_u	3291	3034	6.19
23	B_u	3252	2998	8.73
24	B_u	2150	1982	98.44
25	B_u	1519	1401	0.15
26	B_u	1311	1208	18.56
27	B_u	1151	1061	0.49
28	B_u	938	864	98.09
29	B_u	564	520	26.47
30	B_u	127	117	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.659	0.000
C2	0.330	-0.659	0.000
C3	0.330	1.798	0.000
C4	-0.330	-1.798	0.000
C5	0.989	2.929	0.000
C6	-0.989	-2.929	0.000
H7	-1.419	0.679	0.000
H8	1.419	-0.679	0.000
H9	1.270	3.415	0.932
H10	1.270	3.415	-0.932
H11	-1.270	-3.415	0.932
H12	-1.270	-3.415	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4744	1.3156	2.4571	2.6248	3.6485	1.0891	2.2018	3.3204	3.3204	4.2846	4.2846
C2	1.4744		2.4571	1.3156	3.6485	2.6248	2.2018	1.0891	4.2846	4.2846	3.3204	3.3204
C3	1.3156	2.4571		3.6555	1.3092	4.9073	2.0756	2.7056	2.0906	2.0906	5.5323	5.5323
C4	2.4571	1.3156	3.6555		4.9073	1.3092	2.7056	2.0756	5.5323	5.5323	2.0906	2.0906
C5	2.6248	3.6485	1.3092	4.9073		6.1829	3.2950	3.6337	1.0887	1.0887	6.7989	6.7989
C6	3.6485	2.6248	4.9073	1.3092	6.1829		3.6337	3.2950	6.7989	6.7989	1.0887	1.0887
H7	1.0891	2.2018	2.0756	2.7056	3.2950	3.6337		3.1455	3.9480	3.9480	4.2019	4.2019
H8	2.2018	1.0891	2.7056	2.0756	3.6337	3.2950	3.1455		4.2019	4.2019	3.9480	3.9480
H9	3.3204	4.2846	2.0906	5.5323	1.0887	6.7989	3.9480	4.2019		1.8650	7.2879	7.5227
H10	3.3204	4.2846	2.0906	5.5323	1.0887	6.7989	3.9480	4.2019	1.8650		7.5227	7.2879
H11	4.2846	3.3204	5.5323	2.0906	6.7989	1.0887	4.2019	3.9480	7.2879	7.5227		1.8650
H12	4.2846	3.3204	5.5323	2.0906	6.7989	1.0887	4.2019	3.9480	7.5227	7.2879	1.8650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.349	C1	C2	H8	117.605
C1	C3	C5	179.870	C2	C1	C3	123.349
C2	C1	H7	117.605	C2	C4	C6	179.870
C3	C1	H7	119.045	C3	C5	H9	121.075
C3	C5	H10	121.075	C4	C2	H8	119.045
C4	C6	H11	121.075	C4	C6	H12	121.075
H9	C5	H10	117.851	H11	C6	H12	117.851

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

using model chemistry: CISD/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: CISD/cc-pVDZ

States and conformations

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