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	hartrees
Energy at 0K	-231.595498
Energy at 298.15K	-231.599421
HF Energy	-230.662691
Nuclear repulsion energy	176.573672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3190	3035	0.00
2	A_g	3166	3012	0.00
3	A_g	2012	1915	0.00
4	A_g	1504	1431	0.00
5	A_g	1404	1336	0.00
6	A_g	1173	1117	0.00
7	A_g	1038	988	0.00
8	A_g	875	833	0.00
9	A_g	536	510	0.00
10	A_g	225	214	0.00
11	A_u	3254	3096	0.32
12	A_u	1015	966	1.99
13	A_u	925	881	35.45
14	A_u	491	467	4.30
15	A_u	344	327	12.25
16	A_u	80	76	0.58
17	B_g	3254	3096	0.00
18	B_g	1017	967	0.00
19	B_g	887	844	0.00
20	B_g	675	643	0.00
21	B_g	312	296	0.00
22	B_u	3198	3043	3.00
23	B_u	3166	3013	6.56
24	B_u	2029	1931	59.29
25	B_u	1469	1398	0.35
26	B_u	1262	1201	10.00
27	B_u	1098	1044	1.81
28	B_u	876	834	100.41
29	B_u	537	511	28.46
30	B_u	119	113	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.655	0.000
C2	0.331	-0.655	0.000
C3	0.331	1.792	0.000
C4	-0.331	-1.792	0.000
C5	0.999	2.917	0.000
C6	-0.999	-2.917	0.000
H7	-1.415	0.665	0.000
H8	1.415	-0.665	0.000
H9	1.330	3.370	0.926
H10	1.330	3.370	-0.926
H11	-1.330	-3.370	0.926
H12	-1.330	-3.370	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4669	1.3153	2.4465	2.6238	3.6334	1.0840	2.1882	3.3148	3.3148	4.2493	4.2493
C2	1.4669		2.4465	1.3153	3.6334	2.6238	2.1882	1.0840	4.2493	4.2493	3.3148	3.3148
C3	1.3153	2.4465		3.6440	1.3085	4.8925	2.0770	2.6857	2.0849	2.0849	5.5010	5.5010
C4	2.4465	1.3153	3.6440		4.8925	1.3085	2.6857	2.0770	5.5010	5.5010	2.0849	2.0849
C5	2.6238	3.6334	1.3085	4.8925		6.1660	3.3005	3.6061	1.0826	1.0826	6.7680	6.7680
C6	3.6334	2.6238	4.8925	1.3085	6.1660		3.6061	3.3005	6.7680	6.7680	1.0826	1.0826
H7	1.0840	2.1882	2.0770	2.6857	3.3005	3.6061		3.1265	3.9628	3.9628	4.1416	4.1416
H8	2.1882	1.0840	2.6857	2.0770	3.6061	3.3005	3.1265		4.1416	4.1416	3.9628	3.9628
H9	3.3148	4.2493	2.0849	5.5010	1.0826	6.7680	3.9628	4.1416		1.8513	7.2464	7.4791
H10	3.3148	4.2493	2.0849	5.5010	1.0826	6.7680	3.9628	4.1416	1.8513		7.4791	7.2464
H11	4.2493	3.3148	5.5010	2.0849	6.7680	1.0826	4.1416	3.9628	7.2464	7.4791		1.8513
H12	4.2493	3.3148	5.5010	2.0849	6.7680	1.0826	4.1416	3.9628	7.4791	7.2464	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.029	C1	C2	H8	117.362
C1	C3	C5	179.456	C2	C1	C3	123.029
C2	C1	H7	117.362	C2	C4	C6	179.456
C3	C1	H7	119.610	C3	C5	H9	121.084
C3	C5	H10	121.084	C4	C2	H8	119.610
C4	C6	H11	121.084	C4	C6	H12	121.084
H9	C5	H10	117.531	H11	C6	H12	117.531

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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