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	hartrees
Energy at 0K	-231.439359
Energy at 298.15K	-231.443627
HF Energy	-230.657527
Nuclear repulsion energy	178.001679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3286	3056	0.00
2	A_g	3254	3025	0.00
3	A_g	2142	1992	0.00
4	A_g	1588	1476	0.00
5	A_g	1471	1367	0.00
6	A_g	1223	1137	0.00
7	A_g	1091	1015	0.00
8	A_g	963	895	0.00
9	A_g	565	525	0.00
10	A_g	246	229	0.00
11	A_u	3336	3102	1.86
12	A_u	1070	995	2.00
13	A_u	978	910	37.64
14	A_u	520	483	3.08
15	A_u	377	351	13.56
16	A_u	81	76	0.40
17	B_g	3336	3102	0.00
18	B_g	1072	997	0.00
19	B_g	960	893	0.00
20	B_g	718	668	0.00
21	B_g	345	321	0.00
22	B_u	3294	3063	4.65
23	B_u	3254	3026	5.98
24	B_u	2150	1999	136.31
25	B_u	1539	1431	0.18
26	B_u	1328	1234	19.79
27	B_u	1158	1077	0.90
28	B_u	963	896	103.71
29	B_u	575	535	32.74
30	B_u	128	119	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.655	0.000
C2	0.326	-0.655	0.000
C3	0.326	1.779	0.000
C4	-0.326	-1.779	0.000
C5	0.979	2.897	0.000
C6	-0.979	-2.897	0.000
H7	-1.401	0.676	0.000
H8	1.401	-0.676	0.000
H9	1.257	3.377	0.920
H10	1.257	3.377	-0.920
H11	-1.257	-3.377	0.920
H12	-1.257	-3.377	-0.920

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4637	1.3003	2.4345	2.5946	3.6118	1.0749	2.1811	3.2804	3.2804	4.2388	4.2388
C2	1.4637		2.4345	1.3003	3.6118	2.5946	2.1811	1.0749	4.2388	4.2388	3.2804	3.2804
C3	1.3003	2.4345		3.6184	1.2943	4.8556	2.0497	2.6807	2.0649	2.0649	5.4717	5.4717
C4	2.4345	1.3003	3.6184		4.8556	1.2943	2.6807	2.0497	5.4717	5.4717	2.0649	2.0649
C5	2.5946	3.6118	1.2943	4.8556		6.1165	3.2553	3.5986	1.0743	1.0743	6.7238	6.7238
C6	3.6118	2.5946	4.8556	1.2943	6.1165		3.5986	3.2553	6.7238	6.7238	1.0743	1.0743
H7	1.0749	2.1811	2.0497	2.6807	3.2553	3.5986		3.1117	3.8992	3.8992	4.1587	4.1587
H8	2.1811	1.0749	2.6807	2.0497	3.5986	3.2553	3.1117		4.1587	4.1587	3.8992	3.8992
H9	3.2804	4.2388	2.0649	5.4717	1.0743	6.7238	3.8992	4.1587		1.8408	7.2060	7.4374
H10	3.2804	4.2388	2.0649	5.4717	1.0743	6.7238	3.8992	4.1587	1.8408		7.4374	7.2060
H11	4.2388	3.2804	5.4717	2.0649	6.7238	1.0743	4.1587	3.8992	7.2060	7.4374		1.8408
H12	4.2388	3.2804	5.4717	2.0649	6.7238	1.0743	4.1587	3.8992	7.4374	7.2060	1.8408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.369	C1	C2	H8	117.626
C1	C3	C5	179.877	C2	C1	C3	123.369
C2	C1	H7	117.626	C2	C4	C6	179.877
C3	C1	H7	119.004	C3	C5	H9	121.048
C3	C5	H10	121.048	C4	C2	H8	119.004
C4	C6	H11	121.048	C4	C6	H12	121.048
H9	C5	H10	117.904	H11	C6	H12	117.904

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

using model chemistry: CISD/cc-pVTZ

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-pVTZ

States and conformations

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