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	hartrees
Energy at 0K	-231.812606
Energy at 298.15K	-231.816440
HF Energy	-231.812606
Nuclear repulsion energy	175.205664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3083	3039	0.00
2	A_g	3063	3019	0.00
3	A_g	1990	1961	0.00
4	A_g	1476	1455	0.00
5	A_g	1374	1354	0.00
6	A_g	1159	1142	0.00
7	A_g	1023	1008	0.00
8	A_g	829	817	0.00
9	A_g	527	520	0.00
10	A_g	230	227	0.00
11	A_u	3128	3083	9.12
12	A_u	988	974	0.01
13	A_u	899	886	32.66
14	A_u	474	467	2.79
15	A_u	356	351	7.77
16	A_u	88	86	0.47
17	B_g	3128	3083	0.00
18	B_g	991	976	0.00
19	B_g	856	844	0.00
20	B_g	655	646	0.00
21	B_g	319	314	0.00
22	B_u	3092	3047	8.56
23	B_u	3063	3019	31.37
24	B_u	2020	1991	80.70
25	B_u	1434	1413	0.47
26	B_u	1245	1227	10.81
27	B_u	1094	1079	3.21
28	B_u	830	818	107.82
29	B_u	537	529	20.21
30	B_u	121	119	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.657	0.000
C2	0.326	-0.657	0.000
C3	0.326	1.810	0.000
C4	-0.326	-1.810	0.000
C5	0.974	2.952	0.000
C6	-0.974	-2.952	0.000
H7	-1.425	0.665	0.000
H8	1.425	-0.665	0.000
H9	1.258	3.457	0.933
H10	1.258	3.457	-0.933
H11	-1.258	-3.457	0.933
H12	-1.258	-3.457	-0.933

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4668	1.3255	2.4672	2.6383	3.6669	1.0982	2.1940	3.3497	3.3497	4.3196	4.3196
C2	1.4668		2.4672	1.3255	3.6669	2.6383	2.1940	1.0982	4.3196	4.3196	3.3497	3.3497
C3	1.3255	2.4672		3.6792	1.3128	4.9372	2.0921	2.7084	2.1092	2.1092	5.5789	5.5789
C4	2.4672	1.3255	3.6792		4.9372	1.3128	2.7084	2.0921	5.5789	5.5789	2.1092	2.1092
C5	2.6383	3.6669	1.3128	4.9372		6.2178	3.3140	3.6458	1.0979	1.0979	6.8505	6.8505
C6	3.6669	2.6383	4.9372	1.3128	6.2178		3.6458	3.3140	6.8505	6.8505	1.0979	1.0979
H7	1.0982	2.1940	2.0921	2.7084	3.3140	3.6458		3.1446	3.9823	3.9823	4.2296	4.2296
H8	2.1940	1.0982	2.7084	2.0921	3.6458	3.3140	3.1446		4.2296	4.2296	3.9823	3.9823
H9	3.3497	4.3196	2.1092	5.5789	1.0979	6.8505	3.9823	4.2296		1.8657	7.3571	7.5900
H10	3.3497	4.3196	2.1092	5.5789	1.0979	6.8505	3.9823	4.2296	1.8657		7.5900	7.3571
H11	4.3196	3.3497	5.5789	2.1092	6.8505	1.0979	4.2296	3.9823	7.3571	7.5900		1.8657
H12	4.3196	3.3497	5.5789	2.1092	6.8505	1.0979	4.2296	3.9823	7.5900	7.3571	1.8657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.077	C1	C2	H8	116.871
C1	C3	C5	179.955	C2	C1	C3	124.077
C2	C1	H7	116.871	C2	C4	C6	179.955
C3	C1	H7	119.052	C3	C5	H9	121.825
C3	C5	H10	121.825	C4	C2	H8	119.052
C4	C6	H11	121.825	C4	C6	H12	121.825
H9	C5	H10	116.349	H11	C6	H12	116.349

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

using model chemistry: PBEPBE/6-31G*

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	-0.308
2	C	-0.308
3	C	0.344
4	C	0.344
5	C	-0.564
6	C	-0.564
7	H	0.170
8	H	0.170
9	H	0.178
10	H	0.178
11	H	0.178
12	H	0.178

	x	y	z
x	7.769	6.263	0.000
y	6.263	20.503	0.000
z	0.000	0.000	4.995

<r²>	246.470
(<r²>)^1/2	15.699

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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