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	hartrees
Energy at 0K	-232.087742
Energy at 298.15K	-232.091706
HF Energy	-232.087742
Nuclear repulsion energy	176.173352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3178	3045	0.00
2	A_g	3145	3014	0.00
3	A_g	2053	1967	0.00
4	A_g	1505	1442	0.00
5	A_g	1388	1330	0.00
6	A_g	1177	1128	0.00
7	A_g	1045	1001	0.00
8	A_g	888	851	0.00
9	A_g	538	516	0.00
10	A_g	231	221	0.00
11	A_u	3230	3095	2.28
12	A_u	996	955	1.95
13	A_u	924	885	37.20
14	A_u	491	471	2.80
15	A_u	347	333	13.50
16	A_u	83	80	0.78
17	B_g	3230	3095	0.00
18	B_g	997	955	0.00
19	B_g	896	858	0.00
20	B_g	677	649	0.00
21	B_g	299	286	0.00
22	B_u	3187	3055	3.51
23	B_u	3145	3014	15.97
24	B_u	2075	1988	143.78
25	B_u	1446	1386	1.45
26	B_u	1260	1207	17.03
27	B_u	1116	1069	2.43
28	B_u	888	851	100.48
29	B_u	542	519	35.59
30	B_u	122	117	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.655	0.000
C2	0.326	-0.655	0.000
C3	0.326	1.798	0.000
C4	-0.326	-1.798	0.000
C5	0.974	2.934	0.000
C6	-0.974	-2.934	0.000
H7	-1.418	0.672	0.000
H8	1.418	-0.672	0.000
H9	1.254	3.427	0.932
H10	1.254	3.427	-0.932
H11	-1.254	-3.427	0.932
H12	-1.254	-3.427	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4631	1.3166	2.4527	2.6239	3.6462	1.0920	2.1921	3.3247	3.3247	4.2883	4.2883
C2	1.4631		2.4527	1.3166	3.6462	2.6239	2.1921	1.0920	4.2883	4.2883	3.3247	3.3247
C3	1.3166	2.4527		3.6549	1.3072	4.9071	2.0763	2.7011	2.0936	2.0936	5.5380	5.5380
C4	2.4527	1.3166	3.6549		4.9071	1.3072	2.7011	2.0763	5.5380	5.5380	2.0936	2.0936
C5	2.6239	3.6462	1.3072	4.9071		6.1821	3.2918	3.6333	1.0912	1.0912	6.8038	6.8038
C6	3.6462	2.6239	4.9071	1.3072	6.1821		3.6333	3.2918	6.8038	6.8038	1.0912	1.0912
H7	1.0920	2.1921	2.0763	2.7011	3.2918	3.6333		3.1393	3.9496	3.9496	4.2073	4.2073
H8	2.1921	1.0920	2.7011	2.0763	3.6333	3.2918	3.1393		4.2073	4.2073	3.9496	3.9496
H9	3.3247	4.2883	2.0936	5.5380	1.0912	6.8038	3.9496	4.2073		1.8640	7.2987	7.5330
H10	3.3247	4.2883	2.0936	5.5380	1.0912	6.8038	3.9496	4.2073	1.8640		7.5330	7.2987
H11	4.2883	3.3247	5.5380	2.0936	6.8038	1.0912	4.2073	3.9496	7.2987	7.5330		1.8640
H12	4.2883	3.3247	5.5380	2.0936	6.8038	1.0912	4.2073	3.9496	7.5330	7.2987	1.8640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.774	C1	C2	H8	117.437
C1	C3	C5	179.976	C2	C1	C3	123.774
C2	C1	H7	117.437	C2	C4	C6	179.976
C3	C1	H7	118.790	C3	C5	H9	121.338
C3	C5	H10	121.338	C4	C2	H8	118.790
C4	C6	H11	121.338	C4	C6	H12	121.338
H9	C5	H10	117.325	H11	C6	H12	117.325

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

using model chemistry: mPW1PW91/aug-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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Number	Element	Mulliken
1	C	1.089
2	C	1.089
3	C	-0.649
4	C	-0.649
5	C	0.778
6	C	0.778
7	H	-0.576
8	H	-0.576
9	H	-0.321
10	H	-0.321
11	H	-0.321
12	H	-0.321

	x	y	z
x	10.357	5.516	0.000
y	5.516	21.963	0.000
z	0.000	0.000	7.509

<r²>	244.237
(<r²>)^1/2	15.628

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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