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	hartrees
Energy at 0K	-231.899218
Energy at 298.15K	-231.903043
HF Energy	-231.899218
Nuclear repulsion energy	175.962082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3059	3039	0.00
2	A_g	3038	3018	0.00
3	A_g	1960	1948	0.00
4	A_g	1449	1440	0.00
5	A_g	1346	1337	0.00
6	A_g	1141	1133	0.00
7	A_g	1008	1001	0.00
8	A_g	837	831	0.00
9	A_g	525	521	0.00
10	A_g	225	223	0.00
11	A_u	3105	3085	2.84
12	A_u	969	963	1.75
13	A_u	892	886	35.24
14	A_u	473	470	2.73
15	A_u	342	340	12.52
16	A_u	84	84	0.74
17	B_g	3105	3085	0.00
18	B_g	971	965	0.00
19	B_g	856	851	0.00
20	B_g	656	651	0.00
21	B_g	303	301	0.00
22	B_u	3069	3049	3.39
23	B_u	3038	3018	21.95
24	B_u	1991	1978	132.67
25	B_u	1403	1394	1.65
26	B_u	1223	1215	14.26
27	B_u	1080	1073	3.59
28	B_u	837	832	96.14
29	B_u	531	527	33.14
30	B_u	119	118	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.655	0.000
C2	0.324	-0.655	0.000
C3	0.324	1.804	0.000
C4	-0.324	-1.804	0.000
C5	0.966	2.942	0.000
C6	-0.966	-2.942	0.000
H7	-1.418	0.670	0.000
H8	1.418	-0.670	0.000
H9	1.246	3.441	0.932
H10	1.246	3.441	-0.932
H11	-1.246	-3.441	0.932
H12	-1.246	-3.441	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4622	1.3187	2.4591	2.6252	3.6539	1.0944	2.1891	3.3304	3.3304	4.3007	4.3007
C2	1.4622		2.4591	1.3187	3.6539	2.6252	2.1891	1.0944	4.3007	4.3007	3.3304	3.3304
C3	1.3187	2.4591		3.6653	1.3065	4.9177	2.0789	2.7049	2.0971	2.0971	5.5532	5.5532
C4	2.4591	1.3187	3.6653		4.9177	1.3065	2.7049	2.0789	5.5532	5.5532	2.0971	2.0971
C5	2.6252	3.6539	1.3065	4.9177		6.1925	3.2934	3.6397	1.0935	1.0935	6.8188	6.8188
C6	3.6539	2.6252	4.9177	1.3065	6.1925		3.6397	3.2934	6.8188	6.8188	1.0935	1.0935
H7	1.0944	2.1891	2.0789	2.7049	3.2934	3.6397		3.1372	3.9554	3.9554	4.2184	4.2184
H8	2.1891	1.0944	2.7049	2.0789	3.6397	3.2934	3.1372		4.2184	4.2184	3.9554	3.9554
H9	3.3304	4.3007	2.0971	5.5532	1.0935	6.8188	3.9554	4.2184		1.8638	7.3188	7.5524
H10	3.3304	4.3007	2.0971	5.5532	1.0935	6.8188	3.9554	4.2184	1.8638		7.5524	7.3188
H11	4.3007	3.3304	5.5532	2.0971	6.8188	1.0935	4.2184	3.9554	7.3188	7.5524		1.8638
H12	4.3007	3.3304	5.5532	2.0971	6.8188	1.0935	4.2184	3.9554	7.5524	7.3188	1.8638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.254	C1	C2	H8	117.070
C1	C3	C5	179.998	C2	C1	C3	124.254
C2	C1	H7	117.070	C2	C4	C6	179.998
C3	C1	H7	118.677	C3	C5	H9	121.550
C3	C5	H10	121.550	C4	C2	H8	118.677
C4	C6	H11	121.550	C4	C6	H12	121.550
H9	C5	H10	116.900	H11	C6	H12	116.900

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

using model chemistry: PBEPBE/aug-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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Number	Element	Mulliken
1	C	-0.544
2	C	-0.544
3	C	0.801
4	C	0.801
5	C	-0.830
6	C	-0.830
7	H	0.033
8	H	0.033
9	H	0.270
10	H	0.270
11	H	0.270
12	H	0.270

	x	y	z
x	10.635	5.546	0.000
y	5.546	22.889	0.000
z	0.000	0.000	7.784

<r²>	245.320
(<r²>)^1/2	15.663

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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