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	hartrees
Energy at 0K	-231.622800
Energy at 298.15K	-231.626811
HF Energy	-230.656236
Nuclear repulsion energy	176.677723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	2980	0.00
2	A_g	3161	2952	0.00
3	A_g	2062	1926	0.00
4	A_g	1532	1431	0.00
5	A_g	1423	1329	0.00
6	A_g	1183	1105	0.00
7	A_g	1051	981	0.00
8	A_g	904	844	0.00
9	A_g	539	503	0.00
10	A_g	231	215	0.00
11	A_u	3242	3027	2.69
12	A_u	1032	964	2.42
13	A_u	933	871	34.24
14	A_u	494	461	3.63
15	A_u	349	326	11.72
16	A_u	78	72	0.41
17	B_g	3242	3027	0.00
18	B_g	1034	966	0.00
19	B_g	909	849	0.00
20	B_g	682	636	0.00
21	B_g	320	298	0.00
22	B_u	3199	2987	3.99
23	B_u	3162	2952	8.30
24	B_u	2073	1936	61.69
25	B_u	1490	1391	0.38
26	B_u	1283	1198	12.30
27	B_u	1114	1040	0.58
28	B_u	905	845	95.30
29	B_u	539	504	26.80
30	B_u	121	113	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.329	0.657	0.000
C2	0.329	-0.657	0.000
C3	0.329	1.792	0.000
C4	-0.329	-1.792	0.000
C5	0.989	2.918	0.000
C6	-0.989	-2.918	0.000
H7	-1.412	0.675	0.000
H8	1.412	-0.675	0.000
H9	1.269	3.401	0.927
H10	1.269	3.401	-0.927
H11	-1.269	-3.401	0.927
H12	-1.269	-3.401	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4698	1.3118	2.4487	2.6173	3.6358	1.0827	2.1923	3.3082	3.3082	4.2675	4.2675
C2	1.4698		2.4487	1.3118	3.6358	2.6173	2.1923	1.0827	4.2675	4.2675	3.3082	3.3082
C3	1.3118	2.4487		3.6432	1.3056	4.8909	2.0681	2.6940	2.0817	2.0817	5.5117	5.5117
C4	2.4487	1.3118	3.6432		4.8909	1.3056	2.6940	2.0681	5.5117	5.5117	2.0817	2.0817
C5	2.6173	3.6358	1.3056	4.8909		6.1626	3.2853	3.6185	1.0820	1.0820	6.7745	6.7745
C6	3.6358	2.6173	4.8909	1.3056	6.1626		3.6185	3.2853	6.7745	6.7745	1.0820	1.0820
H7	1.0827	2.1923	2.0681	2.6940	3.2853	3.6185		3.1300	3.9341	3.9341	4.1829	4.1829
H8	2.1923	1.0827	2.6940	2.0681	3.6185	3.2853	3.1300		4.1829	4.1829	3.9341	3.9341
H9	3.3082	4.2675	2.0817	5.5117	1.0820	6.7745	3.9341	4.1829		1.8535	7.2606	7.4934
H10	3.3082	4.2675	2.0817	5.5117	1.0820	6.7745	3.9341	4.1829	1.8535		7.4934	7.2606
H11	4.2675	3.3082	5.5117	2.0817	6.7745	1.0820	4.1829	3.9341	7.2606	7.4934		1.8535
H12	4.2675	3.3082	5.5117	2.0817	6.7745	1.0820	4.1829	3.9341	7.4934	7.2606	1.8535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.261	C1	C2	H8	117.579
C1	C3	C5	179.789	C2	C1	C3	123.261
C2	C1	H7	117.579	C2	C4	C6	179.789
C3	C1	H7	119.160	C3	C5	H9	121.071
C3	C5	H10	121.071	C4	C2	H8	119.160
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: CCD/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: CCD/cc-pVTZ

States and conformations

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