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	hartrees
Energy at 0K	-231.066674
Energy at 298.15K	-231.070487
HF Energy	-230.487145
Nuclear repulsion energy	173.982032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	2998	0.00
2	A_g	3121	2995	0.00
3	A_g	2024	1942	0.00
4	A_g	1544	1481	0.00
5	A_g	1448	1389	0.00
6	A_g	1192	1144	0.00
7	A_g	1041	999	0.00
8	A_g	943	905	0.00
9	A_g	526	505	0.00
10	A_g	215	206	0.00
11	A_u	3193	3064	23.89
12	A_u	1076	1032	0.03
13	A_u	923	886	35.98
14	A_u	487	467	4.56
15	A_u	294	282	11.44
16	A_u	70	67	0.17
17	B_g	3193	3064	0.00
18	B_g	1077	1033	0.00
19	B_g	916	879	0.00
20	B_g	676	649	0.00
21	B_g	277	266	0.00
22	B_u	3131	3004	16.51
23	B_u	3122	2995	22.94
24	B_u	2036	1954	8.93
25	B_u	1523	1461	0.32
26	B_u	1329	1275	2.80
27	B_u	1103	1058	0.86
28	B_u	944	905	107.86
29	B_u	515	495	18.47
30	B_u	115	111	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	0.665	0.000
C2	0.332	-0.665	0.000
C3	0.332	1.821	0.000
C4	-0.332	-1.821	0.000
C5	1.000	2.968	0.000
C6	-1.000	-2.968	0.000
H7	-1.429	0.671	0.000
H8	1.429	-0.671	0.000
H9	1.291	3.469	0.928
H10	1.291	3.469	-0.928
H11	-1.291	-3.469	0.928
H12	-1.291	-3.469	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4876	1.3336	2.4869	2.6608	3.6946	1.0962	2.2107	3.3699	3.3699	4.3442	4.3442
C2	1.4876		2.4869	1.3336	3.6946	2.6608	2.2107	1.0962	4.3442	4.3442	3.3699	3.3699
C3	1.3336	2.4869		3.7031	1.3272	4.9718	2.1035	2.7229	2.1199	2.1199	5.6111	5.6111
C4	2.4869	1.3336	3.7031		4.9718	1.3272	2.7229	2.1035	5.6111	5.6111	2.1199	2.1199
C5	2.6608	3.6946	1.3272	4.9718		6.2647	3.3433	3.6644	1.0936	1.0936	6.8956	6.8956
C6	3.6946	2.6608	4.9718	1.3272	6.2647		3.6644	3.3433	6.8956	6.8956	1.0936	1.0936
H7	1.0962	2.2107	2.1035	2.7229	3.3433	3.6644		3.1567	4.0107	4.0107	4.2448	4.2448
H8	2.2107	1.0962	2.7229	2.1035	3.6644	3.3433	3.1567		4.2448	4.2448	4.0107	4.0107
H9	3.3699	4.3442	2.1199	5.6111	1.0936	6.8956	4.0107	4.2448		1.8555	7.4028	7.6318
H10	3.3699	4.3442	2.1199	5.6111	1.0936	6.8956	4.0107	4.2448	1.8555		7.6318	7.4028
H11	4.3442	3.3699	5.6111	2.1199	6.8956	1.0936	4.2448	4.0107	7.4028	7.6318		1.8555
H12	4.3442	3.3699	5.6111	2.1199	6.8956	1.0936	4.2448	4.0107	7.6318	7.4028	1.8555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.556	C1	C2	H8	116.839
C1	C3	C5	179.676	C2	C1	C3	123.556
C2	C1	H7	116.839	C2	C4	C6	179.676
C3	C1	H7	119.605	C3	C5	H9	121.963
C3	C5	H10	121.963	C4	C2	H8	119.605
C4	C6	H11	121.963	C4	C6	H12	121.963
H9	C5	H10	116.074	H11	C6	H12	116.074

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

using model chemistry: CCD/6-31G

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

using model chemistry: CCD/6-31G

States and conformations

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