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	hartrees
Energy at 0K	-231.422521
Energy at 298.15K	-231.426391
HF Energy	-230.590813
Nuclear repulsion energy	174.383936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3184	3055	0.00
2	A_g	3156	3028	0.00
3	A_g	2041	1958	0.00
4	A_g	1514	1453	0.00
5	A_g	1406	1349	0.00
6	A_g	1174	1127	0.00
7	A_g	1041	999	0.00
8	A_g	868	833	0.00
9	A_g	529	507	0.00
10	A_g	225	216	0.00
11	A_u	3247	3115	5.73
12	A_u	1020	979	1.42
13	A_u	910	873	30.89
14	A_u	479	459	3.74
15	A_u	334	320	8.38
16	A_u	76	73	0.33
17	B_g	3247	3115	0.00
18	B_g	1022	981	0.00
19	B_g	879	843	0.00
20	B_g	657	631	0.00
21	B_g	308	296	0.00
22	B_u	3191	3061	6.50
23	B_u	3156	3028	13.51
24	B_u	2049	1966	47.32
25	B_u	1469	1410	0.19
26	B_u	1265	1214	13.92
27	B_u	1098	1054	0.60
28	B_u	869	834	88.59
29	B_u	523	502	20.79
30	B_u	119	114	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.662	0.000
C2	0.333	-0.662	0.000
C3	0.333	1.814	0.000
C4	-0.333	-1.814	0.000
C5	1.000	2.958	0.000
C6	-1.000	-2.958	0.000
H7	-1.431	0.678	0.000
H8	1.431	-0.678	0.000
H9	1.284	3.449	0.939
H10	1.284	3.449	-0.939
H11	-1.284	-3.449	0.939
H12	-1.284	-3.449	-0.939

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4818	1.3306	2.4756	2.6549	3.6809	1.0980	2.2152	3.3562	3.3562	4.3226	4.3226
C2	1.4818		2.4756	1.3306	3.6809	2.6549	2.2152	1.0980	4.3226	4.3226	3.3562	3.3562
C3	1.3306	2.4756		3.6881	1.3244	4.9545	2.0978	2.7231	2.1119	2.1119	5.5850	5.5850
C4	2.4756	1.3306	3.6881		4.9545	1.3244	2.7231	2.0978	5.5850	5.5850	2.1119	2.1119
C5	2.6549	3.6809	1.3244	4.9545		6.2449	3.3324	3.6619	1.0974	1.0974	6.8663	6.8663
C6	3.6809	2.6549	4.9545	1.3244	6.2449		3.6619	3.3324	6.8663	6.8663	1.0974	1.0974
H7	1.0980	2.2152	2.0978	2.7231	3.3324	3.6619		3.1670	3.9910	3.9910	4.2353	4.2353
H8	2.2152	1.0980	2.7231	2.0978	3.6619	3.3324	3.1670		4.2353	4.2353	3.9910	3.9910
H9	3.3562	4.3226	2.1119	5.5850	1.0974	6.8663	3.9910	4.2353		1.8789	7.3601	7.5962
H10	3.3562	4.3226	2.1119	5.5850	1.0974	6.8663	3.9910	4.2353	1.8789		7.5962	7.3601
H11	4.3226	3.3562	5.5850	2.1119	6.8663	1.0974	4.2353	3.9910	7.3601	7.5962		1.8789
H12	4.3226	3.3562	5.5850	2.1119	6.8663	1.0974	4.2353	3.9910	7.5962	7.3601	1.8789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.255	C1	C2	H8	117.566
C1	C3	C5	179.819	C2	C1	C3	123.255
C2	C1	H7	117.566	C2	C4	C6	179.819
C3	C1	H7	119.179	C3	C5	H9	121.116
C3	C5	H10	121.116	C4	C2	H8	119.179
C4	C6	H11	121.116	C4	C6	H12	121.116
H9	C5	H10	117.768	H11	C6	H12	117.768

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

using model chemistry: QCISD/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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All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: QCISD/cc-pVDZ

States and conformations

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