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	hartrees
Energy at 0K	-229.871675
Energy at 298.15K	-229.875503
HF Energy	-229.287270
Nuclear repulsion energy	174.758416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3118	2997	0.00
2	A_g	3107	2986	0.00
3	A_g	2002	1924	0.00
4	A_g	1545	1485	0.00
5	A_g	1445	1389	0.00
6	A_g	1165	1120	0.00
7	A_g	1021	981	0.00
8	A_g	932	896	0.00
9	A_g	530	510	0.00
10	A_g	214	206	0.00
11	A_u	3173	3050	13.01
12	A_u	1090	1047	0.20
13	A_u	927	891	40.54
14	A_u	487	468	5.63
15	A_u	301	289	12.42
16	A_u	72	69	0.24
17	B_g	3173	3050	0.00
18	B_g	1091	1049	0.00
19	B_g	914	878	0.00
20	B_g	677	651	0.00
21	B_g	281	271	0.00
22	B_u	3126	3004	9.18
23	B_u	3107	2986	14.15
24	B_u	2017	1939	25.21
25	B_u	1533	1473	0.25
26	B_u	1336	1285	4.46
27	B_u	1097	1055	1.27
28	B_u	932	896	109.28
29	B_u	522	502	19.25
30	B_u	116	111	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.334	0.666	0.000
C2	0.334	-0.666	0.000
C3	0.334	1.811	0.000
C4	-0.334	-1.811	0.000
C5	1.003	2.948	0.000
C6	-1.003	-2.948	0.000
H7	-1.427	0.672	0.000
H8	1.427	-0.672	0.000
H9	1.294	3.445	0.927
H10	1.294	3.445	-0.927
H11	-1.294	-3.445	0.927
H12	-1.294	-3.445	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4909	1.3253	2.4776	2.6447	3.6762	1.0930	2.2121	3.3511	3.3511	4.3226	4.3226
C2	1.4909		2.4776	1.3253	3.6762	2.6447	2.2121	1.0930	4.3226	4.3226	3.3511	3.3511
C3	1.3253	2.4776		3.6833	1.3194	4.9437	2.0970	2.7134	2.1097	2.1097	5.5800	5.5800
C4	2.4776	1.3253	3.6833		4.9437	1.3194	2.7134	2.0970	5.5800	5.5800	2.1097	2.1097
C5	2.6447	3.6762	1.3194	4.9437		6.2285	3.3292	3.6456	1.0912	1.0912	6.8564	6.8564
C6	3.6762	2.6447	4.9437	1.3194	6.2285		3.6456	3.3292	6.8564	6.8564	1.0912	1.0912
H7	1.0930	2.2121	2.0970	2.7134	3.3292	3.6456		3.1548	3.9939	3.9939	4.2224	4.2224
H8	2.2121	1.0930	2.7134	2.0970	3.6456	3.3292	3.1548		4.2224	4.2224	3.9939	3.9939
H9	3.3511	4.3226	2.1097	5.5800	1.0912	6.8564	3.9939	4.2224		1.8539	7.3600	7.5899
H10	3.3511	4.3226	2.1097	5.5800	1.0912	6.8564	3.9939	4.2224	1.8539		7.5899	7.3600
H11	4.3226	3.3511	5.5800	2.1097	6.8564	1.0912	4.2224	3.9939	7.3600	7.5899		1.8539
H12	4.3226	3.3511	5.5800	2.1097	6.8564	1.0912	4.2224	3.9939	7.5899	7.3600	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.119	C1	C2	H8	116.928
C1	C3	C5	179.805	C2	C1	C3	123.119
C2	C1	H7	116.928	C2	C4	C6	179.805
C3	C1	H7	119.952	C3	C5	H9	121.845
C3	C5	H10	121.845	C4	C2	H8	119.952
C4	C6	H11	121.845	C4	C6	H12	121.845
H9	C5	H10	116.310	H11	C6	H12	116.310

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

using model chemistry: QCISD/3-21G*

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/3-21G*

States and conformations

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