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	hartrees
Energy at 0K	-231.217371
Energy at 298.15K	-231.221580
HF Energy	-230.573686
Nuclear repulsion energy	177.145630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3289	3038	0.00
2	A_g	3268	3019	0.00
3	A_g	2162	1997	0.00
4	A_g	1604	1481	0.00
5	A_g	1487	1374	0.00
6	A_g	1237	1143	0.00
7	A_g	1105	1021	0.00
8	A_g	958	885	0.00
9	A_g	567	524	0.00
10	A_g	247	228	0.00
11	A_u	3347	3091	7.44
12	A_u	1084	1001	0.25
13	A_u	974	900	36.32
14	A_u	515	476	3.61
15	A_u	372	344	11.21
16	A_u	78	72	0.22
17	B_g	3347	3091	0.00
18	B_g	1086	1003	0.00
19	B_g	957	884	0.00
20	B_g	715	660	0.00
21	B_g	348	321	0.00
22	B_u	3295	3043	7.81
23	B_u	3268	3019	12.45
24	B_u	2171	2005	88.70
25	B_u	1555	1436	0.45
26	B_u	1349	1246	14.68
27	B_u	1173	1083	0.81
28	B_u	959	886	110.57
29	B_u	577	533	24.11
30	B_u	129	119	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.657	0.000
C2	0.328	-0.657	0.000
C3	0.328	1.787	0.000
C4	-0.328	-1.787	0.000
C5	0.985	2.909	0.000
C6	-0.985	-2.909	0.000
H7	-1.410	0.672	0.000
H8	1.410	-0.672	0.000
H9	1.269	3.396	0.922
H10	1.269	3.396	-0.922
H11	-1.269	-3.396	0.922
H12	-1.269	-3.396	-0.922

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4686	1.3070	2.4438	2.6072	3.6259	1.0822	2.1882	3.3026	3.3026	4.2619	4.2619
C2	1.4686		2.4438	1.3070	3.6259	2.6072	2.1882	1.0822	4.2619	4.2619	3.3026	3.3026
C3	1.3070	2.4438		3.6337	1.3003	4.8763	2.0655	2.6863	2.0799	2.0799	5.5017	5.5017
C4	2.4438	1.3070	3.6337		4.8763	1.3003	2.6863	2.0655	5.5017	5.5017	2.0799	2.0799
C5	2.6072	3.6259	1.3003	4.8763		6.1427	3.2778	3.6060	1.0810	1.0810	6.7595	6.7595
C6	3.6259	2.6072	4.8763	1.3003	6.1427		3.6060	3.2778	6.7595	6.7595	1.0810	1.0810
H7	1.0822	2.1882	2.0655	2.6863	3.2778	3.6060		3.1243	3.9311	3.9311	4.1737	4.1737
H8	2.1882	1.0822	2.6863	2.0655	3.6060	3.2778	3.1243		4.1737	4.1737	3.9311	3.9311
H9	3.3026	4.2619	2.0799	5.5017	1.0810	6.7595	3.9311	4.1737		1.8444	7.2514	7.4823
H10	3.3026	4.2619	2.0799	5.5017	1.0810	6.7595	3.9311	4.1737	1.8444		7.4823	7.2514
H11	4.2619	3.3026	5.5017	2.0799	6.7595	1.0810	4.1737	3.9311	7.2514	7.4823		1.8444
H12	4.2619	3.3026	5.5017	2.0799	6.7595	1.0810	4.1737	3.9311	7.4823	7.2514	1.8444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.291	C1	C2	H8	117.344
C1	C3	C5	179.808	C2	C1	C3	123.291
C2	C1	H7	117.344	C2	C4	C6	179.808
C3	C1	H7	119.364	C3	C5	H9	121.449
C3	C5	H10	121.449	C4	C2	H8	119.364
C4	C6	H11	121.449	C4	C6	H12	121.449
H9	C5	H10	117.102	H11	C6	H12	117.102

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

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