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	hartrees
Energy at 0K	-231.380908
Energy at 298.15K	-231.384794
HF Energy	-230.591538
Nuclear repulsion energy	174.845758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	3042	0.00
2	A_g	3177	3019	0.00
3	A_g	2027	1927	0.00
4	A_g	1502	1427	0.00
5	A_g	1396	1327	0.00
6	A_g	1175	1117	0.00
7	A_g	1040	988	0.00
8	A_g	861	818	0.00
9	A_g	533	507	0.00
10	A_g	225	214	0.00
11	A_u	3275	3112	1.84
12	A_u	1009	959	0.67
13	A_u	918	872	33.65
14	A_u	483	459	4.47
15	A_u	337	320	8.09
16	A_u	79	75	0.46
17	B_g	3275	3112	0.00
18	B_g	1011	961	0.00
19	B_g	875	831	0.00
20	B_g	665	632	0.00
21	B_g	310	295	0.00
22	B_u	3208	3049	4.53
23	B_u	3177	3019	8.94
24	B_u	2043	1941	33.16
25	B_u	1458	1386	0.41
26	B_u	1252	1190	8.79
27	B_u	1096	1042	1.16
28	B_u	862	819	97.13
29	B_u	530	504	21.36
30	B_u	119	113	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.656	0.000
C2	0.333	-0.656	0.000
C3	0.333	1.808	0.000
C4	-0.333	-1.808	0.000
C5	0.999	2.949	0.000
C6	-0.999	-2.949	0.000
H7	-1.429	0.672	0.000
H8	1.429	-0.672	0.000
H9	1.284	3.437	0.938
H10	1.284	3.437	-0.938
H11	-1.284	-3.437	0.938
H12	-1.284	-3.437	-0.938

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4714	1.3299	2.4640	2.6514	3.6662	1.0965	2.2061	3.3507	3.3507	4.3061	4.3061
C2	1.4714		2.4640	1.3299	3.6662	2.6514	2.2061	1.0965	4.3061	4.3061	3.3507	3.3507
C3	1.3299	2.4640		3.6762	1.3215	4.9395	2.0961	2.7112	2.1072	2.1072	5.5681	5.5681
C4	2.4640	1.3299	3.6762		4.9395	1.3215	2.7112	2.0961	5.5681	5.5681	2.1072	2.1072
C5	2.6514	3.6662	1.3215	4.9395		6.2271	3.3289	3.6461	1.0952	1.0952	6.8466	6.8466
C6	3.6662	2.6514	4.9395	1.3215	6.2271		3.6461	3.3289	6.8466	6.8466	1.0952	1.0952
H7	1.0965	2.2061	2.0961	2.7112	3.3289	3.6461		3.1581	3.9859	3.9859	4.2175	4.2175
H8	2.2061	1.0965	2.7112	2.0961	3.6461	3.3289	3.1581		4.2175	4.2175	3.9859	3.9859
H9	3.3507	4.3061	2.1072	5.5681	1.0952	6.8466	3.9859	4.2175		1.8761	7.3386	7.5746
H10	3.3507	4.3061	2.1072	5.5681	1.0952	6.8466	3.9859	4.2175	1.8761		7.5746	7.3386
H11	4.3061	3.3507	5.5681	2.1072	6.8466	1.0952	4.2175	3.9859	7.3386	7.5746		1.8761
H12	4.3061	3.3507	5.5681	2.1072	6.8466	1.0952	4.2175	3.9859	7.5746	7.3386	1.8761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.108	C1	C2	H8	117.694
C1	C3	C5	179.720	C2	C1	C3	123.108
C2	C1	H7	117.694	C2	C4	C6	179.720
C3	C1	H7	119.198	C3	C5	H9	121.076
C3	C5	H10	121.076	C4	C2	H8	119.198
C4	C6	H11	121.076	C4	C6	H12	121.076
H9	C5	H10	117.848	H11	C6	H12	117.848

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

using model chemistry: MP2=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: MP2=FULL/cc-pVDZ

States and conformations

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