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	hartrees
Energy at 0K	-231.716299
Energy at 298.15K	-231.720335
HF Energy	-231.535183
Nuclear repulsion energy	175.319448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3174	3174	0.00
2	A_g	3159	3159	0.00
3	A_g	2039	2039	0.00
4	A_g	1543	1543	0.00
5	A_g	1450	1450	0.00
6	A_g	1205	1205	0.00
7	A_g	1051	1051	0.00
8	A_g	942	942	0.00
9	A_g	541	541	0.00
10	A_g	234	234	0.00
11	A_u	3234	3234	16.57
12	A_u	1071	1071	0.14
13	A_u	951	951	40.63
14	A_u	502	502	3.84
15	A_u	340	340	11.01
16	A_u	83	83	0.34
17	B_g	3234	3234	0.00
18	B_g	1073	1073	0.00
19	B_g	931	931	0.00
20	B_g	694	694	0.00
21	B_g	310	310	0.00
22	B_u	3183	3183	12.82
23	B_u	3159	3159	24.19
24	B_u	2059	2059	70.67
25	B_u	1521	1521	0.38
26	B_u	1329	1329	7.52
27	B_u	1120	1120	3.16
28	B_u	942	942	128.33
29	B_u	545	545	23.35
30	B_u	124	124	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.660	0.000
C2	0.328	-0.660	0.000
C3	0.328	1.810	0.000
C4	-0.328	-1.810	0.000
C5	0.982	2.951	0.000
C6	-0.982	-2.951	0.000
H7	-1.416	0.665	0.000
H8	1.416	-0.665	0.000
H9	1.268	3.450	0.923
H10	1.268	3.450	-0.923
H11	-1.268	-3.450	0.923
H12	-1.268	-3.450	-0.923

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4735	1.3239	2.4702	2.6389	3.6695	1.0888	2.1903	3.3440	3.3440	4.3159	4.3159
C2	1.4735		2.4702	1.3239	3.6695	2.6389	2.1903	1.0888	4.3159	4.3159	3.3440	3.3440
C3	1.3239	2.4702		3.6794	1.3150	4.9379	2.0863	2.7043	2.1034	2.1034	5.5738	5.5738
C4	2.4702	1.3239	3.6794		4.9379	1.3150	2.7043	2.0863	5.5738	5.5738	2.1034	2.1034
C5	2.6389	3.6695	1.3150	4.9379		6.2199	3.3133	3.6419	1.0873	1.0873	6.8472	6.8472
C6	3.6695	2.6389	4.9379	1.3150	6.2199		3.6419	3.3133	6.8472	6.8472	1.0873	1.0873
H7	1.0888	2.1903	2.0863	2.7043	3.3133	3.6419		3.1297	3.9765	3.9765	4.2200	4.2200
H8	2.1903	1.0888	2.7043	2.0863	3.6419	3.3133	3.1297		4.2200	4.2200	3.9765	3.9765
H9	3.3440	4.3159	2.1034	5.5738	1.0873	6.8472	3.9765	4.2200		1.8454	7.3513	7.5794
H10	3.3440	4.3159	2.1034	5.5738	1.0873	6.8472	3.9765	4.2200	1.8454		7.5794	7.3513
H11	4.3159	3.3440	5.5738	2.1034	6.8472	1.0873	4.2200	3.9765	7.3513	7.5794		1.8454
H12	4.3159	3.3440	5.5738	2.1034	6.8472	1.0873	4.2200	3.9765	7.5794	7.3513	1.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.934	C1	C2	H8	116.681
C1	C3	C5	179.803	C2	C1	C3	123.934
C2	C1	H7	116.681	C2	C4	C6	179.803
C3	C1	H7	119.385	C3	C5	H9	121.940
C3	C5	H10	121.940	C4	C2	H8	119.385
C4	C6	H11	121.940	C4	C6	H12	121.940
H9	C5	H10	116.120	H11	C6	H12	116.120

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

using model chemistry: B2PLYP/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	-0.200
2	C	-0.200
3	C	0.122
4	C	0.122
5	C	-0.409
6	C	-0.409
7	H	0.168
8	H	0.168
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160

	x	y	z
x	7.433	6.242	0.000
y	6.242	18.921	0.000
z	0.000	0.000	4.604

<r²>	246.876
(<r²>)^1/2	15.712

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

using model chemistry: B2PLYP/6-31G

States and conformations

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