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	hartrees
Energy at 0K	-232.149112
Energy at 298.15K	-232.153113
HF Energy	-232.149112
Nuclear repulsion energy	175.950104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3037	0.00
2	A_g	3125	3013	0.00
3	A_g	2024	1952	0.00
4	A_g	1508	1454	0.00
5	A_g	1402	1352	0.00
6	A_g	1174	1132	0.00
7	A_g	1040	1003	0.00
8	A_g	883	851	0.00
9	A_g	536	517	0.00
10	A_g	238	230	0.00
11	A_u	3197	3083	4.79
12	A_u	1016	980	0.64
13	A_u	924	891	38.20
14	A_u	491	473	2.54
15	A_u	361	348	16.50
16	A_u	85	82	0.68
17	B_g	3197	3083	0.00
18	B_g	1018	982	0.00
19	B_g	892	860	0.00
20	B_g	674	650	0.00
21	B_g	324	313	0.00
22	B_u	3159	3046	5.53
23	B_u	3125	3013	21.18
24	B_u	2048	1975	126.69
25	B_u	1465	1413	0.34
26	B_u	1274	1229	17.31
27	B_u	1112	1072	3.56
28	B_u	884	852	118.79
29	B_u	549	529	35.21
30	B_u	125	121	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.658	0.000
C2	0.326	-0.658	0.000
C3	0.326	1.804	0.000
C4	-0.326	-1.804	0.000
C5	0.968	2.943	0.000
C6	-0.968	-2.943	0.000
H7	-1.415	0.673	0.000
H8	1.415	-0.673	0.000
H9	1.248	3.439	0.928
H10	1.248	3.439	-0.928
H11	-1.248	-3.439	0.928
H12	-1.248	-3.439	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4691	1.3177	2.4620	2.6255	3.6581	1.0893	2.1917	3.3268	3.3268	4.3010	4.3010
C2	1.4691		2.4620	1.3177	3.6581	2.6255	2.1917	1.0893	4.3010	4.3010	3.3268	3.3268
C3	1.3177	2.4620		3.6657	1.3079	4.9197	2.0756	2.7058	2.0940	2.0940	5.5516	5.5516
C4	2.4620	1.3177	3.6657		4.9197	1.3079	2.7058	2.0756	5.5516	5.5516	2.0940	2.0940
C5	2.6255	3.6581	1.3079	4.9197		6.1961	3.2911	3.6436	1.0887	1.0887	6.8189	6.8189
C6	3.6581	2.6255	4.9197	1.3079	6.1961		3.6436	3.2911	6.8189	6.8189	1.0887	1.0887
H7	1.0893	2.1917	2.0756	2.7058	3.2911	3.6436		3.1341	3.9496	3.9496	4.2189	4.2189
H8	2.1917	1.0893	2.7058	2.0756	3.6436	3.2911	3.1341		4.2189	4.2189	3.9496	3.9496
H9	3.3268	4.3010	2.0940	5.5516	1.0887	6.8189	3.9496	4.2189		1.8561	7.3163	7.5481
H10	3.3268	4.3010	2.0940	5.5516	1.0887	6.8189	3.9496	4.2189	1.8561		7.5481	7.3163
H11	4.3010	3.3268	5.5516	2.0940	6.8189	1.0887	4.2189	3.9496	7.3163	7.5481		1.8561
H12	4.3010	3.3268	5.5516	2.0940	6.8189	1.0887	4.2189	3.9496	7.5481	7.3163	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.034	C1	C2	H8	117.113
C1	C3	C5	179.786	C2	C1	C3	124.034
C2	C1	H7	117.113	C2	C4	C6	179.786
C3	C1	H7	118.853	C3	C5	H9	121.523
C3	C5	H10	121.523	C4	C2	H8	118.853
C4	C6	H11	121.523	C4	C6	H12	121.523
H9	C5	H10	116.954	H11	C6	H12	116.954

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

using model chemistry: B3LYP/6-31+G**

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	-0.217
2	C	-0.217
3	C	0.183
4	C	0.183
5	C	-0.435
6	C	-0.435
7	H	0.155
8	H	0.155
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157

	x	y	z
x	9.685	5.947	0.000
y	5.947	21.787	0.000
z	0.000	0.000	6.580

<r²>	245.593
(<r²>)^1/2	15.671

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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