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	hartrees
Energy at 0K	-37.332160
Energy at 298.15K	-37.336243
HF Energy	-37.332160
Nuclear repulsion energy	88.777049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3116	3036	0.00
2	A_g	3077	2999	0.00
3	A_g	1982	1932	0.00
4	A_g	1492	1454	0.00
5	A_g	1406	1370	0.00
6	A_g	1174	1144	0.00
7	A_g	1025	999	0.00
8	A_g	909	886	0.00
9	A_g	526	513	0.00
10	A_g	234	228	0.00
11	A_u	3163	3082	25.31
12	A_u	1035	1009	0.01
13	A_u	939	915	44.43
14	A_u	500	487	1.76
15	A_u	373	364	17.53
16	A_u	84	82	0.56
17	B_g	3163	3082	0.00
18	B_g	1037	1011	0.00
19	B_g	912	888	0.00
20	B_g	679	662	0.00
21	B_g	338	330	0.00
22	B_u	3124	3045	17.46
23	B_u	3078	2999	39.29
24	B_u	2004	1953	106.88
25	B_u	1466	1428	0.59
26	B_u	1283	1250	9.61
27	B_u	1086	1059	5.73
28	B_u	910	887	139.06
29	B_u	544	530	34.60
30	B_u	124	121	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.666	0.000
C2	0.331	-0.666	0.000
C3	0.331	1.824	0.000
C4	-0.331	-1.824	0.000
C5	0.978	2.979	0.000
C6	-0.978	-2.979	0.000
H7	-1.422	0.674	0.000
H8	1.422	-0.674	0.000
H9	1.259	3.479	0.928
H10	1.259	3.479	-0.928
H11	-1.259	-3.479	0.928
H12	-1.259	-3.479	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4868	1.3336	2.4897	2.6576	3.7016	1.0915	2.2062	3.3617	3.3617	4.3475	4.3475
C2	1.4868		2.4897	1.3336	3.7016	2.6576	2.2062	1.0915	4.3475	4.3475	3.3617	3.3617
C3	1.3336	2.4897		3.7072	1.3240	4.9777	2.0963	2.7258	2.1123	2.1123	5.6130	5.6130
C4	2.4897	1.3336	3.7072		4.9777	1.3240	2.7258	2.0963	5.6130	5.6130	2.1123	2.1123
C5	2.6576	3.7016	1.3240	4.9777		6.2704	3.3277	3.6795	1.0911	1.0911	6.8967	6.8967
C6	3.7016	2.6576	4.9777	1.3240	6.2704		3.6795	3.3277	6.8967	6.8967	1.0911	1.0911
H7	1.0915	2.2062	2.0963	2.7258	3.3277	3.6795		3.1474	3.9895	3.9895	4.2584	4.2584
H8	2.2062	1.0915	2.7258	2.0963	3.6795	3.3277	3.1474		4.2584	4.2584	3.9895	3.9895
H9	3.3617	4.3475	2.1123	5.6130	1.0911	6.8967	3.9895	4.2584		1.8567	7.3990	7.6284
H10	3.3617	4.3475	2.1123	5.6130	1.0911	6.8967	3.9895	4.2584	1.8567		7.6284	7.3990
H11	4.3475	3.3617	5.6130	2.1123	6.8967	1.0911	4.2584	3.9895	7.3990	7.6284		1.8567
H12	4.3475	3.3617	5.6130	2.1123	6.8967	1.0911	4.2584	3.9895	7.6284	7.3990	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.859	C1	C2	H8	116.838
C1	C3	C5	179.548	C2	C1	C3	123.859
C2	C1	H7	116.838	C2	C4	C6	179.548
C3	C1	H7	119.303	C3	C5	H9	121.702
C3	C5	H10	121.702	C4	C2	H8	119.303
C4	C6	H11	121.702	C4	C6	H12	121.702
H9	C5	H10	116.597	H11	C6	H12	116.597

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

using model chemistry: B3LYP/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	-0.190
2	C	-0.190
3	C	0.354
4	C	0.354
5	C	-0.641
6	C	-0.641
7	H	0.172
8	H	0.172
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153

	x	y	z
x	8.926	6.624	0.000
y	6.624	21.705	0.000
z	0.000	0.000	5.560

<r²>	195.244
(<r²>)^1/2	13.973

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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