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	hartrees
Energy at 0K	-231.468702
Energy at 298.15K	-231.472488
HF Energy	-230.589723
Nuclear repulsion energy	174.111682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3169	3058
2	A_g	3146	3037
3	A_g	2000	1930
4	A_g	1492	1440
5	A_g	1391	1343
6	A_g	1164	1123
7	A_g	1027	991
8	A_g	845	815
9	A_g	522	504
10	A_g	220	212
11	A_u	3239	3126
12	A_u	1006	971
13	A_u	901	869
14	A_u	474	457
15	A_u	325	313
16	A_u	76	74
17	B_g	3239	3126
18	B_g	1009	973
19	B_g	862	832
20	B_g	649	627
21	B_g	300	289
22	B_u	3176	3065
23	B_u	3147	3037
24	B_u	2013	1943
25	B_u	1454	1404
26	B_u	1248	1205
27	B_u	1081	1043
28	B_u	846	816
29	B_u	515	497
30	B_u	116	112

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.660	0.000
C2	0.333	-0.660	0.000
C3	0.333	1.817	0.000
C4	-0.333	-1.817	0.000
C5	1.000	2.965	0.000
C6	-1.000	-2.965	0.000
H7	-1.432	0.674	0.000
H8	1.432	-0.674	0.000
H9	1.284	3.456	0.940
H10	1.284	3.456	-0.940
H11	-1.284	-3.456	0.940
H12	-1.284	-3.456	-0.940

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4785	1.3349	2.4766	2.6623	3.6854	1.0991	2.2128	3.3641	3.3641	4.3278	4.3278
C2	1.4785		2.4766	1.3349	3.6854	2.6623	2.2128	1.0991	4.3278	4.3278	3.3641	3.3641
C3	1.3349	2.4766		3.6940	1.3275	4.9636	2.1027	2.7227	2.1155	2.1155	5.5948	5.5948
C4	2.4766	1.3349	3.6940		4.9636	1.3275	2.7227	2.1027	5.5948	5.5948	2.1155	2.1155
C5	2.6623	3.6854	1.3275	4.9636		6.2573	3.3407	3.6645	1.0979	1.0979	6.8793	6.8793
C6	3.6854	2.6623	4.9636	1.3275	6.2573		3.6645	3.3407	6.8793	6.8793	1.0979	1.0979
H7	1.0991	2.2128	2.1027	2.7227	3.3407	3.6645		3.1659	4.0000	4.0000	4.2386	4.2386
H8	2.2128	1.0991	2.7227	2.1027	3.6645	3.3407	3.1659		4.2386	4.2386	4.0000	4.0000
H9	3.3641	4.3278	2.1155	5.5948	1.0979	6.8793	4.0000	4.2386		1.8793	7.3740	7.6097
H10	3.3641	4.3278	2.1155	5.5948	1.0979	6.8793	4.0000	4.2386	1.8793		7.6097	7.3740
H11	4.3278	3.3641	5.5948	2.1155	6.8793	1.0979	4.2386	4.0000	7.3740	7.6097		1.8793
H12	4.3278	3.3641	5.5948	2.1155	6.8793	1.0979	4.2386	4.0000	7.6097	7.3740	1.8793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.277	C1	C2	H8	117.530
C1	C3	C5	179.792	C2	C1	C3	123.277
C2	C1	H7	117.530	C2	C4	C6	179.792
C3	C1	H7	119.193	C3	C5	H9	121.145
C3	C5	H10	121.145	C4	C2	H8	119.193
C4	C6	H11	121.145	C4	C6	H12	121.145
H9	C5	H10	117.710	H11	C6	H12	117.710

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

using model chemistry: MP4=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: MP4=FULL/cc-pVDZ

States and conformations

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