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	hartrees
Energy at 0K	-232.145278
Energy at 298.15K	-232.149319
HF Energy	-232.145278
Nuclear repulsion energy	177.287496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3161	3028	0.00
2	A_g	3134	3003	0.00
3	A_g	2043	1957	0.00
4	A_g	1509	1446	0.00
5	A_g	1397	1338	0.00
6	A_g	1177	1127	0.00
7	A_g	1046	1002	0.00
8	A_g	890	852	0.00
9	A_g	544	522	0.00
10	A_g	235	225	0.00
11	A_u	3209	3074	1.57
12	A_u	1010	968	1.72
13	A_u	930	891	36.65
14	A_u	492	472	2.77
15	A_u	360	345	13.55
16	A_u	84	81	0.64
17	B_g	3209	3074	0.00
18	B_g	1012	969	0.00
19	B_g	900	863	0.00
20	B_g	684	655	0.00
21	B_g	323	309	0.00
22	B_u	3170	3037	3.28
23	B_u	3134	3003	13.53
24	B_u	2066	1979	154.12
25	B_u	1458	1397	1.37
26	B_u	1267	1214	16.32
27	B_u	1117	1071	2.55
28	B_u	890	853	100.01
29	B_u	553	530	35.45
30	B_u	123	118	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.653	0.000
C2	0.324	-0.653	0.000
C3	0.324	1.789	0.000
C4	-0.324	-1.789	0.000
C5	0.967	2.915	0.000
C6	-0.967	-2.915	0.000
H7	-1.409	0.671	0.000
H8	1.409	-0.671	0.000
H9	1.245	3.406	0.926
H10	1.245	3.406	-0.926
H11	-1.245	-3.406	0.926
H12	-1.245	-3.406	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4583	1.3072	2.4421	2.6044	3.6262	1.0849	2.1807	3.3010	3.3010	4.2643	4.2643
C2	1.4583		2.4421	1.3072	3.6262	2.6044	2.1807	1.0849	4.2643	4.2643	3.3010	3.3010
C3	1.3072	2.4421		3.6358	1.2972	4.8781	2.0616	2.6886	2.0789	2.0789	5.5050	5.5050
C4	2.4421	1.3072	3.6358		4.8781	1.2972	2.6886	2.0616	5.5050	5.5050	2.0789	2.0789
C5	2.6044	3.6262	1.2972	4.8781		6.1431	3.2679	3.6137	1.0842	1.0842	6.7610	6.7610
C6	3.6262	2.6044	4.8781	1.2972	6.1431		3.6137	3.2679	6.7610	6.7610	1.0842	1.0842
H7	1.0849	2.1807	2.0616	2.6886	3.2679	3.6137		3.1205	3.9216	3.9216	4.1842	4.1842
H8	2.1807	1.0849	2.6886	2.0616	3.6137	3.2679	3.1205		4.1842	4.1842	3.9216	3.9216
H9	3.3010	4.2643	2.0789	5.5050	1.0842	6.7610	3.9216	4.1842		1.8517	7.2530	7.4857
H10	3.3010	4.2643	2.0789	5.5050	1.0842	6.7610	3.9216	4.1842	1.8517		7.4857	7.2530
H11	4.2643	3.3010	5.5050	2.0789	6.7610	1.0842	4.1842	3.9216	7.2530	7.4857		1.8517
H12	4.2643	3.3010	5.5050	2.0789	6.7610	1.0842	4.1842	3.9216	7.4857	7.2530	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.940	C1	C2	H8	117.308
C1	C3	C5	179.980	C2	C1	C3	123.940
C2	C1	H7	117.308	C2	C4	C6	179.980
C3	C1	H7	118.753	C3	C5	H9	121.352
C3	C5	H10	121.352	C4	C2	H8	118.753
C4	C6	H11	121.352	C4	C6	H12	121.352
H9	C5	H10	117.296	H11	C6	H12	117.296

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.570
2	C	-0.570
3	C	0.917
4	C	0.917
5	C	-0.834
6	C	-0.834
7	H	-0.018
8	H	-0.018
9	H	0.253
10	H	0.253
11	H	0.253
12	H	0.253

	x	y	z
x	10.247	5.392	0.000
y	5.392	21.583	0.000
z	0.000	0.000	7.465

<r²>	241.504
(<r²>)^1/2	15.540

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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