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	hartrees
Energy at 0K	-232.047486
Energy at 298.15K	-232.051453
HF Energy	-232.047486
Nuclear repulsion energy	175.843061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3156	3045	0.00
2	A_g	3124	3015	0.00
3	A_g	2050	1979	0.00
4	A_g	1496	1444	0.00
5	A_g	1374	1326	0.00
6	A_g	1170	1129	0.00
7	A_g	1041	1004	0.00
8	A_g	864	834	0.00
9	A_g	539	520	0.00
10	A_g	234	226	0.00
11	A_u	3211	3098	2.40
12	A_u	991	957	0.08
13	A_u	920	887	34.69
14	A_u	485	469	2.71
15	A_u	356	343	9.08
16	A_u	86	83	0.51
17	B_g	3211	3098	0.00
18	B_g	993	959	0.00
19	B_g	882	851	0.00
20	B_g	670	647	0.00
21	B_g	319	308	0.00
22	B_u	3165	3054	5.63
23	B_u	3124	3015	14.82
24	B_u	2074	2002	117.52
25	B_u	1432	1382	0.81
26	B_u	1248	1204	13.38
27	B_u	1110	1071	1.95
28	B_u	864	834	99.77
29	B_u	545	525	25.96
30	B_u	123	119	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.656	0.000
C2	0.325	-0.656	0.000
C3	0.325	1.803	0.000
C4	-0.325	-1.803	0.000
C5	0.970	2.941	0.000
C6	-0.970	-2.941	0.000
H7	-1.421	0.672	0.000
H8	1.421	-0.672	0.000
H9	1.250	3.439	0.935
H10	1.250	3.439	-0.935
H11	-1.250	-3.439	0.935
H12	-1.250	-3.439	-0.935

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4640	1.3191	2.4588	2.6272	3.6544	1.0957	2.1941	3.3316	3.3316	4.3002	4.3002
C2	1.4640		2.4588	1.3191	3.6544	2.6272	2.1941	1.0957	4.3002	4.3002	3.3316	3.3316
C3	1.3191	2.4588		3.6644	1.3081	4.9181	2.0804	2.7071	2.0984	2.0984	5.5525	5.5525
C4	2.4588	1.3191	3.6644		4.9181	1.3081	2.7071	2.0804	5.5525	5.5525	2.0984	2.0984
C5	2.6272	3.6544	1.3081	4.9181		6.1944	3.2961	3.6419	1.0954	1.0954	6.8194	6.8194
C6	3.6544	2.6272	4.9181	1.3081	6.1944		3.6419	3.2961	6.8194	6.8194	1.0954	1.0954
H7	1.0957	2.1941	2.0804	2.7071	3.2961	3.6419		3.1441	3.9570	3.9570	4.2196	4.2196
H8	2.1941	1.0957	2.7071	2.0804	3.6419	3.2961	3.1441		4.2196	4.2196	3.9570	3.9570
H9	3.3316	4.3002	2.0984	5.5525	1.0954	6.8194	3.9570	4.2196		1.8704	7.3171	7.5524
H10	3.3316	4.3002	2.0984	5.5525	1.0954	6.8194	3.9570	4.2196	1.8704		7.5524	7.3171
H11	4.3002	3.3316	5.5525	2.0984	6.8194	1.0954	4.2196	3.9570	7.3171	7.5524		1.8704
H12	4.3002	3.3316	5.5525	2.0984	6.8194	1.0954	4.2196	3.9570	7.5524	7.3171	1.8704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.042	C1	C2	H8	117.271
C1	C3	C5	179.952	C2	C1	C3	124.042
C2	C1	H7	117.271	C2	C4	C6	179.952
C3	C1	H7	118.687	C3	C5	H9	121.381
C3	C5	H10	121.381	C4	C2	H8	118.687
C4	C6	H11	121.381	C4	C6	H12	121.381
H9	C5	H10	117.237	H11	C6	H12	117.237

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

using model chemistry: B3PW91/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	-0.135
2	C	-0.135
3	C	0.053
4	C	0.053
5	C	-0.115
6	C	-0.115
7	H	0.043
8	H	0.043
9	H	0.077
10	H	0.077
11	H	0.077
12	H	0.077

	x	y	z
x	8.263	6.186	0.000
y	6.186	20.491	0.000
z	0.000	0.000	5.282

<r²>	244.859
(<r²>)^1/2	15.648

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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