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	hartrees
Energy at 0K	-230.602379
Energy at 298.15K	-230.606743
HF Energy	-230.602379
Nuclear repulsion energy	177.002819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3323	3026	0.00
2	A_g	3285	2992	0.00
3	A_g	2182	1987	0.00
4	A_g	1619	1475	0.00
5	A_g	1502	1368	0.00
6	A_g	1243	1132	0.00
7	A_g	1114	1014	0.00
8	A_g	1001	911	0.00
9	A_g	574	523	0.00
10	A_g	253	231	0.00
11	A_u	3372	3070	4.03
12	A_u	1097	999	4.11
13	A_u	998	909	40.76
14	A_u	532	484	2.76
15	A_u	383	349	15.98
16	A_u	82	75	0.53
17	B_g	3372	3070	0.00
18	B_g	1098	999	0.00
19	B_g	984	896	0.00
20	B_g	729	664	0.00
21	B_g	346	315	0.00
22	B_u	3332	3034	4.42
23	B_u	3286	2992	14.22
24	B_u	2186	1990	204.04
25	B_u	1568	1428	0.06
26	B_u	1357	1236	35.65
27	B_u	1182	1076	1.59
28	B_u	1001	912	110.72
29	B_u	589	536	41.24
30	B_u	133	121	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.661	0.000
C2	0.328	-0.661	0.000
C3	0.328	1.789	0.000
C4	-0.328	-1.789	0.000
C5	0.983	2.914	0.000
C6	-0.983	-2.914	0.000
H7	-1.410	0.684	0.000
H8	1.410	-0.684	0.000
H9	1.263	3.396	0.927
H10	1.263	3.396	-0.927
H11	-1.263	-3.396	0.927
H12	-1.263	-3.396	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4752	1.3059	2.4498	2.6069	3.6336	1.0819	2.1975	3.2975	3.2975	4.2647	4.2647
C2	1.4752		2.4498	1.3059	3.6336	2.6069	2.1975	1.0819	4.2647	4.2647	3.2975	3.2975
C3	1.3059	2.4498		3.6383	1.3010	4.8823	2.0599	2.6994	2.0769	2.0769	5.5026	5.5026
C4	2.4498	1.3059	3.6383		4.8823	1.3010	2.6994	2.0599	5.5026	5.5026	2.0769	2.0769
C5	2.6069	3.6336	1.3010	4.8823		6.1499	3.2706	3.6229	1.0816	1.0816	6.7612	6.7612
C6	3.6336	2.6069	4.8823	1.3010	6.1499		3.6229	3.2706	6.7612	6.7612	1.0816	1.0816
H7	1.0819	2.1975	2.0599	2.6994	3.2706	3.6229		3.1341	3.9188	3.9188	4.1866	4.1866
H8	2.1975	1.0819	2.6994	2.0599	3.6229	3.2706	3.1341		4.1866	4.1866	3.9188	3.9188
H9	3.2975	4.2647	2.0769	5.5026	1.0816	6.7612	3.9188	4.1866		1.8534	7.2465	7.4797
H10	3.2975	4.2647	2.0769	5.5026	1.0816	6.7612	3.9188	4.1866	1.8534		7.4797	7.2465
H11	4.2647	3.2975	5.5026	2.0769	6.7612	1.0816	4.1866	3.9188	7.2465	7.4797		1.8534
H12	4.2647	3.2975	5.5026	2.0769	6.7612	1.0816	4.1866	3.9188	7.4797	7.2465	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.384	C1	C2	H8	117.673
C1	C3	C5	179.979	C2	C1	C3	123.384
C2	C1	H7	117.673	C2	C4	C6	179.979
C3	C1	H7	118.943	C3	C5	H9	121.041
C3	C5	H10	121.041	C4	C2	H8	118.943
C4	C6	H11	121.041	C4	C6	H12	121.041
H9	C5	H10	117.918	H11	C6	H12	117.918

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

using model chemistry: HF/aug-cc-pVDZ

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	0.761
2	C	0.761
3	C	-0.696
4	C	-0.696
5	C	0.819
6	C	0.819
7	H	-0.442
8	H	-0.442
9	H	-0.221
10	H	-0.221
11	H	-0.221
12	H	-0.221

	x	y	z
x	10.386	5.784	0.000
y	5.784	21.267	0.000
z	0.000	0.000	7.337

<r²>	242.389
(<r²>)^1/2	15.569

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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