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	hartrees
Energy at 0K	-37.411484
Energy at 298.15K	-37.415479
HF Energy	-37.411484
Nuclear repulsion energy	89.500814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3153	3153	0.00
2	A_g	3122	3122	0.00
3	A_g	2016	2016	0.00
4	A_g	1507	1507	0.00
5	A_g	1399	1399	0.00
6	A_g	1161	1161	0.00
7	A_g	1042	1042	0.00
8	A_g	873	873	0.00
9	A_g	538	538	0.00
10	A_g	233	233	0.00
11	A_u	3203	3203	15.37
12	A_u	1029	1029	0.82
13	A_u	913	913	40.19
14	A_u	481	481	2.07
15	A_u	374	374	17.37
16	A_u	79	79	0.36
17	B_g	3203	3203	0.00
18	B_g	1030	1030	0.00
19	B_g	883	883	0.00
20	B_g	669	669	0.00
21	B_g	347	347	0.00
22	B_u	3161	3161	12.06
23	B_u	3122	3122	47.15
24	B_u	2028	2028	154.37
25	B_u	1468	1468	0.13
26	B_u	1257	1257	18.03
27	B_u	1100	1100	2.00
28	B_u	874	874	125.73
29	B_u	554	554	34.61
30	B_u	122	122	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	0.663	0.000
C2	0.332	-0.663	0.000
C3	0.332	1.803	0.000
C4	-0.332	-1.803	0.000
C5	0.990	2.937	0.000
C6	-0.990	-2.937	0.000
H7	-1.422	0.681	0.000
H8	1.422	-0.681	0.000
H9	1.272	3.426	0.932
H10	1.272	3.426	-0.932
H11	-1.272	-3.426	0.932
H12	-1.272	-3.426	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4828	1.3185	2.4656	2.6299	3.6595	1.0906	2.2098	3.3280	3.3280	4.2982	4.2982
C2	1.4828		2.4656	1.3185	3.6595	2.6299	2.2098	1.0906	4.2982	4.2982	3.3280	3.3280
C3	1.3185	2.4656		3.6657	1.3114	4.9202	2.0816	2.7127	2.0951	2.0951	5.5480	5.5480
C4	2.4656	1.3185	3.6657		4.9202	1.3114	2.7127	2.0816	5.5480	5.5480	2.0951	2.0951
C5	2.6299	3.6595	1.3114	4.9202		6.1983	3.3023	3.6438	1.0901	1.0901	6.8170	6.8170
C6	3.6595	2.6299	4.9202	1.3114	6.1983		3.6438	3.3023	6.8170	6.8170	1.0901	1.0901
H7	1.0906	2.2098	2.0816	2.7127	3.3023	3.6438		3.1538	3.9574	3.9574	4.2146	4.2146
H8	2.2098	1.0906	2.7127	2.0816	3.6438	3.3023	3.1538		4.2146	4.2146	3.9574	3.9574
H9	3.3280	4.2982	2.0951	5.5480	1.0901	6.8170	3.9574	4.2146		1.8648	7.3092	7.5434
H10	3.3280	4.2982	2.0951	5.5480	1.0901	6.8170	3.9574	4.2146	1.8648		7.5434	7.3092
H11	4.2982	3.3280	5.5480	2.0951	6.8170	1.0901	4.2146	3.9574	7.3092	7.5434		1.8648
H12	4.2982	3.3280	5.5480	2.0951	6.8170	1.0901	4.2146	3.9574	7.5434	7.3092	1.8648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.216	C1	C2	H8	117.535
C1	C3	C5	179.918	C2	C1	C3	123.216
C2	C1	H7	117.535	C2	C4	C6	179.918
C3	C1	H7	119.249	C3	C5	H9	121.206
C3	C5	H10	121.206	C4	C2	H8	119.249
C4	C6	H11	121.206	C4	C6	H12	121.206
H9	C5	H10	117.587	H11	C6	H12	117.587

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.382
2	C	-0.382
3	C	0.554
4	C	0.554
5	C	-0.782
6	C	-0.782
7	H	0.218
8	H	0.218
9	H	0.196
10	H	0.196
11	H	0.196
12	H	0.196

	x	y	z
x	9.064	6.291	0.000
y	6.291	20.503	0.000
z	0.000	0.000	5.763

<r²>	191.038
(<r²>)^1/2	13.822

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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