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	hartrees
Energy at 0K	-231.990447
Energy at 298.15K	-231.994277
HF Energy	-231.990447
Nuclear repulsion energy	175.997557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3082	3082	0.00
2	A_g	3059	3059	0.00
3	A_g	1987	1987	0.00
4	A_g	1468	1468	0.00
5	A_g	1368	1368	0.00
6	A_g	1152	1152	0.00
7	A_g	1011	1011	0.00
8	A_g	840	840	0.00
9	A_g	529	529	0.00
10	A_g	224	224	0.00
11	A_u	3125	3125	10.93
12	A_u	986	986	0.80
13	A_u	907	907	26.70
14	A_u	474	474	2.48
15	A_u	344	344	7.03
16	A_u	82	82	0.41
17	B_g	3125	3125	0.00
18	B_g	989	989	0.00
19	B_g	866	866	0.00
20	B_g	660	660	0.00
21	B_g	308	308	0.00
22	B_u	3091	3091	10.31
23	B_u	3059	3059	40.12
24	B_u	2019	2019	80.39
25	B_u	1429	1429	0.75
26	B_u	1243	1243	13.61
27	B_u	1092	1092	2.56
28	B_u	840	840	86.38
29	B_u	533	533	21.43
30	B_u	117	117	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.657	0.000
C2	0.325	-0.657	0.000
C3	0.325	1.803	0.000
C4	-0.325	-1.803	0.000
C5	0.977	2.935	0.000
C6	-0.977	-2.935	0.000
H7	-1.418	0.663	0.000
H8	1.418	-0.663	0.000
H9	1.263	3.434	0.928
H10	1.263	3.434	-0.928
H11	-1.263	-3.434	0.928
H12	-1.263	-3.434	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4655	1.3184	2.4597	2.6247	3.6504	1.0923	2.1864	3.3317	3.3317	4.2983	4.2983
C2	1.4655		2.4597	1.3184	3.6504	2.6247	2.1864	1.0923	4.2983	4.2983	3.3317	3.3317
C3	1.3184	2.4597		3.6646	1.3063	4.9141	2.0827	2.6976	2.0979	2.0979	5.5511	5.5511
C4	2.4597	1.3184	3.6646		4.9141	1.3063	2.6976	2.0827	5.5511	5.5511	2.0979	2.0979
C5	2.6247	3.6504	1.3063	4.9141		6.1871	3.3011	3.6253	1.0921	1.0921	6.8154	6.8154
C6	3.6504	2.6247	4.9141	1.3063	6.1871		3.6253	3.3011	6.8154	6.8154	1.0921	1.0921
H7	1.0923	2.1864	2.0827	2.6976	3.3011	3.6253		3.1304	3.9655	3.9655	4.2044	4.2044
H8	2.1864	1.0923	2.6976	2.0827	3.6253	3.3011	3.1304		4.2044	4.2044	3.9655	3.9655
H9	3.3317	4.2983	2.0979	5.5511	1.0921	6.8154	3.9655	4.2044		1.8570	7.3181	7.5501
H10	3.3317	4.2983	2.0979	5.5511	1.0921	6.8154	3.9655	4.2044	1.8570		7.5501	7.3181
H11	4.2983	3.3317	5.5511	2.0979	6.8154	1.0921	4.2044	3.9655	7.3181	7.5501		1.8570
H12	4.2983	3.3317	5.5511	2.0979	6.8154	1.0921	4.2044	3.9655	7.5501	7.3181	1.8570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.059	C1	C2	H8	116.718
C1	C3	C5	179.636	C2	C1	C3	124.059
C2	C1	H7	116.718	C2	C4	C6	179.636
C3	C1	H7	119.223	C3	C5	H9	121.768
C3	C5	H10	121.768	C4	C2	H8	119.223
C4	C6	H11	121.768	C4	C6	H12	121.768
H9	C5	H10	116.464	H11	C6	H12	116.464

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

using model chemistry: B97D3/6-31G(2df,p)

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	-0.312
2	C	-0.312
3	C	0.399
4	C	0.399
5	C	-0.492
6	C	-0.492
7	H	0.124
8	H	0.124
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141

	x	y	z
x	8.343	6.045	0.000
y	6.045	20.728	0.000
z	0.000	0.000	5.605

<r²>	244.367
(<r²>)^1/2	15.632

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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