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	hartrees
Energy at 0K	-231.893028
Energy at 298.15K	-231.896851
HF Energy	-231.893028
Nuclear repulsion energy	175.850240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3064	3030	0.00
2	A_g	3043	3008	0.00
3	A_g	1972	1950	0.00
4	A_g	1454	1438	0.00
5	A_g	1351	1335	0.00
6	A_g	1145	1132	0.00
7	A_g	1010	999	0.00
8	A_g	838	829	0.00
9	A_g	526	520	0.00
10	A_g	225	222	0.00
11	A_u	3111	3076	3.21
12	A_u	972	962	0.15
13	A_u	893	883	37.75
14	A_u	473	468	2.72
15	A_u	341	337	13.84
16	A_u	84	83	0.71
17	B_g	3111	3076	0.00
18	B_g	975	964	0.00
19	B_g	856	846	0.00
20	B_g	656	649	0.00
21	B_g	303	299	0.00
22	B_u	3075	3040	4.72
23	B_u	3043	3009	21.12
24	B_u	2002	1979	121.59
25	B_u	1408	1392	1.65
26	B_u	1230	1216	11.55
27	B_u	1084	1072	3.80
28	B_u	839	829	112.29
29	B_u	532	526	31.70
30	B_u	119	118	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.656	0.000
C2	0.324	-0.656	0.000
C3	0.324	1.805	0.000
C4	-0.324	-1.805	0.000
C5	0.968	2.943	0.000
C6	-0.968	-2.943	0.000
H7	-1.420	0.670	0.000
H8	1.420	-0.670	0.000
H9	1.248	3.443	0.932
H10	1.248	3.443	-0.932
H11	-1.248	-3.443	0.932
H12	-1.248	-3.443	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4633	1.3194	2.4605	2.6266	3.6556	1.0956	2.1906	3.3334	3.3334	4.3039	4.3039
C2	1.4633		2.4605	1.3194	3.6556	2.6266	2.1906	1.0956	4.3039	4.3039	3.3334	3.3334
C3	1.3194	2.4605		3.6673	1.3072	4.9201	2.0810	2.7060	2.0993	2.0993	5.5571	5.5571
C4	2.4605	1.3194	3.6673		4.9201	1.3072	2.7060	2.0810	5.5571	5.5571	2.0993	2.0993
C5	2.6266	3.6556	1.3072	4.9201		6.1954	3.2965	3.6405	1.0947	1.0947	6.8233	6.8233
C6	3.6556	2.6266	4.9201	1.3072	6.1954		3.6405	3.2965	6.8233	6.8233	1.0947	1.0947
H7	1.0956	2.1906	2.0810	2.7060	3.2965	3.6405		3.1396	3.9599	3.9599	4.2205	4.2205
H8	2.1906	1.0956	2.7060	2.0810	3.6405	3.2965	3.1396		4.2205	4.2205	3.9599	3.9599
H9	3.3334	4.3039	2.0993	5.5571	1.0947	6.8233	3.9599	4.2205		1.8645	7.3248	7.5584
H10	3.3334	4.3039	2.0993	5.5571	1.0947	6.8233	3.9599	4.2205	1.8645		7.5584	7.3248
H11	4.3039	3.3334	5.5571	2.0993	6.8233	1.0947	4.2205	3.9599	7.3248	7.5584		1.8645
H12	4.3039	3.3334	5.5571	2.0993	6.8233	1.0947	4.2205	3.9599	7.5584	7.3248	1.8645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.237	C1	C2	H8	117.035
C1	C3	C5	179.971	C2	C1	C3	124.237
C2	C1	H7	117.035	C2	C4	C6	179.971
C3	C1	H7	118.728	C3	C5	H9	121.611
C3	C5	H10	121.611	C4	C2	H8	118.728
C4	C6	H11	121.611	C4	C6	H12	121.611
H9	C5	H10	116.777	H11	C6	H12	116.777

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

using model chemistry: PBEPBE/TZVP

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	-0.202
2	C	-0.202
3	C	0.091
4	C	0.091
5	C	-0.324
6	C	-0.324
7	H	0.150
8	H	0.150
9	H	0.143
10	H	0.143
11	H	0.143
12	H	0.143

	x	y	z
x	9.467	6.013	0.000
y	6.013	22.011	0.000
z	0.000	0.000	6.452

<r²>	245.470
(<r²>)^1/2	15.667

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

using model chemistry: PBEPBE/TZVP

States and conformations

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