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	hartrees
Energy at 0K	-231.434864
Energy at 298.15K	-231.438758
HF Energy	-230.591363
Nuclear repulsion energy	174.579294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3191	0.00
2	A_g	3163	3163	0.00
3	A_g	2049	2049	0.00
4	A_g	1519	1519	0.00
5	A_g	1409	1409	0.00
6	A_g	1177	1177	0.00
7	A_g	1044	1044	0.00
8	A_g	873	873	0.00
9	A_g	531	531	0.00
10	A_g	226	226	0.00
11	A_u	3254	3254	5.32
12	A_u	1022	1022	1.36
13	A_u	913	913	31.02
14	A_u	481	481	3.64
15	A_u	337	337	8.48
16	A_u	76	76	0.34
17	B_g	3254	3254	0.00
18	B_g	1024	1024	0.00
19	B_g	882	882	0.00
20	B_g	660	660	0.00
21	B_g	312	312	0.00
22	B_u	3198	3198	6.10
23	B_u	3163	3163	13.41
24	B_u	2057	2057	46.81
25	B_u	1473	1473	0.17
26	B_u	1268	1268	13.70
27	B_u	1102	1102	0.53
28	B_u	874	874	88.46
29	B_u	526	526	21.04
30	B_u	120	120	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.661	0.000
C2	0.333	-0.661	0.000
C3	0.333	1.812	0.000
C4	-0.333	-1.812	0.000
C5	0.997	2.955	0.000
C6	-0.997	-2.955	0.000
H7	-1.429	0.678	0.000
H8	1.429	-0.678	0.000
H9	1.281	3.446	0.939
H10	1.281	3.446	-0.939
H11	-1.281	-3.446	0.939
H12	-1.281	-3.446	-0.939

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4802	1.3290	2.4730	2.6517	3.6771	1.0969	2.2130	3.3523	3.3523	4.3182	4.3182
C2	1.4802		2.4730	1.3290	3.6771	2.6517	2.2130	1.0969	4.3182	4.3182	3.3523	3.3523
C3	1.3290	2.4730		3.6842	1.3227	4.9491	2.0952	2.7207	2.1095	2.1095	5.5791	5.5791
C4	2.4730	1.3290	3.6842		4.9491	1.3227	2.7207	2.0952	5.5791	5.5791	2.1095	2.1095
C5	2.6517	3.6771	1.3227	4.9491		6.2381	3.3280	3.6588	1.0963	1.0963	6.8589	6.8589
C6	3.6771	2.6517	4.9491	1.3227	6.2381		3.6588	3.3280	6.8589	6.8589	1.0963	1.0963
H7	1.0969	2.2130	2.0952	2.7207	3.3280	3.6588		3.1639	3.9859	3.9859	4.2317	4.2317
H8	2.2130	1.0969	2.7207	2.0952	3.6588	3.3280	3.1639		4.2317	4.2317	3.9859	3.9859
H9	3.3523	4.3182	2.1095	5.5791	1.0963	6.8589	3.9859	4.2317		1.8771	7.3523	7.5881
H10	3.3523	4.3182	2.1095	5.5791	1.0963	6.8589	3.9859	4.2317	1.8771		7.5881	7.3523
H11	4.3182	3.3523	5.5791	2.1095	6.8589	1.0963	4.2317	3.9859	7.3523	7.5881		1.8771
H12	4.3182	3.3523	5.5791	2.1095	6.8589	1.0963	4.2317	3.9859	7.5881	7.3523	1.8771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.273	C1	C2	H8	117.574
C1	C3	C5	179.852	C2	C1	C3	123.273
C2	C1	H7	117.574	C2	C4	C6	179.852
C3	C1	H7	119.154	C3	C5	H9	121.118
C3	C5	H10	121.118	C4	C2	H8	119.154
C4	C6	H11	121.118	C4	C6	H12	121.118
H9	C5	H10	117.764	H11	C6	H12	117.764

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

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