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	hartrees
Energy at 0K	-232.053811
Energy at 298.15K	-232.057833
HF Energy	-232.053811
Nuclear repulsion energy	177.017244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3187	0.00
2	A_g	3158	3158	0.00
3	A_g	2085	2085	0.00
4	A_g	1522	1522	0.00
5	A_g	1405	1405	0.00
6	A_g	1178	1178	0.00
7	A_g	1046	1046	0.00
8	A_g	893	893	0.00
9	A_g	548	548	0.00
10	A_g	233	233	0.00
11	A_u	3239	3239	3.86
12	A_u	1024	1024	0.61
13	A_u	928	928	30.69
14	A_u	483	483	2.74
15	A_u	364	364	9.46
16	A_u	80	80	0.25
17	B_g	3239	3239	0.00
18	B_g	1026	1026	0.00
19	B_g	902	902	0.00
20	B_g	682	682	0.00
21	B_g	334	334	0.00
22	B_u	3194	3194	6.84
23	B_u	3159	3159	13.90
24	B_u	2100	2100	120.47
25	B_u	1474	1474	0.24
26	B_u	1269	1269	14.10
27	B_u	1124	1124	0.87
28	B_u	893	893	95.84
29	B_u	555	555	24.98
30	B_u	121	121	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.657	0.000
C2	0.326	-0.657	0.000
C3	0.326	1.790	0.000
C4	-0.326	-1.790	0.000
C5	0.980	2.913	0.000
C6	-0.980	-2.913	0.000
H7	-1.413	0.673	0.000
H8	1.413	-0.673	0.000
H9	1.261	3.403	0.928
H10	1.261	3.403	-0.928
H11	-1.261	-3.403	0.928
H12	-1.261	-3.403	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4667	1.3074	2.4468	2.6067	3.6290	1.0870	2.1894	3.3046	3.3046	4.2679	4.2679
C2	1.4667		2.4468	1.3074	3.6290	2.6067	2.1894	1.0870	4.2679	4.2679	3.3046	3.3046
C3	1.3074	2.4468		3.6389	1.2992	4.8808	2.0669	2.6922	2.0823	2.0823	5.5086	5.5086
C4	2.4468	1.3074	3.6389		4.8808	1.2992	2.6922	2.0669	5.5086	5.5086	2.0823	2.0823
C5	2.6067	3.6290	1.2992	4.8808		6.1464	3.2774	3.6120	1.0862	1.0862	6.7653	6.7653
C6	3.6290	2.6067	4.8808	1.2992	6.1464		3.6120	3.2774	6.7653	6.7653	1.0862	1.0862
H7	1.0870	2.1894	2.0669	2.6922	3.2774	3.6120		3.1303	3.9324	3.9324	4.1827	4.1827
H8	2.1894	1.0870	2.6922	2.0669	3.6120	3.2774	3.1303		4.1827	4.1827	3.9324	3.9324
H9	3.3046	4.2679	2.0823	5.5086	1.0862	6.7653	3.9324	4.1827		1.8552	7.2579	7.4913
H10	3.3046	4.2679	2.0823	5.5086	1.0862	6.7653	3.9324	4.1827	1.8552		7.4913	7.2579
H11	4.2679	3.3046	5.5086	2.0823	6.7653	1.0862	4.1827	3.9324	7.2579	7.4913		1.8552
H12	4.2679	3.3046	5.5086	2.0823	6.7653	1.0862	4.1827	3.9324	7.4913	7.2579	1.8552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.673	C1	C2	H8	117.259
C1	C3	C5	179.722	C2	C1	C3	123.673
C2	C1	H7	117.259	C2	C4	C6	179.722
C3	C1	H7	119.068	C3	C5	H9	121.347
C3	C5	H10	121.347	C4	C2	H8	119.068
C4	C6	H11	121.347	C4	C6	H12	121.347
H9	C5	H10	117.305	H11	C6	H12	117.305

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.329
2	C	-0.329
3	C	0.366
4	C	0.366
5	C	-0.517
6	C	-0.517
7	H	0.155
8	H	0.155
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162

	x	y	z
x	8.231	5.896	0.000
y	5.896	19.348	0.000
z	0.000	0.000	5.498

<r²>	241.316
(<r²>)^1/2	15.534

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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