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	hartrees
Energy at 0K	-229.165847
Energy at 298.15K	-229.169275
HF Energy	-229.165847
Nuclear repulsion energy	173.774658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3331	3331	0.00
2	A_g	3274	3274	0.00
3	A_g	2098	2098	0.00
4	A_g	1581	1581	0.00
5	A_g	1468	1468	0.00
6	A_g	1205	1205	0.00
7	A_g	1062	1062	0.00
8	A_g	889	889	0.00
9	A_g	537	537	0.00
10	A_g	222	222	0.00
11	A_u	3402	3402	0.66
12	A_u	1064	1064	0.13
13	A_u	959	959	20.03
14	A_u	481	481	3.61
15	A_u	329	329	2.15
16	A_u	78	78	0.19
17	B_g	3402	3402	0.00
18	B_g	1067	1067	0.00
19	B_g	910	910	0.00
20	B_g	681	681	0.00
21	B_g	301	301	0.00
22	B_u	3337	3337	21.06
23	B_u	3274	3274	30.73
24	B_u	2143	2143	1.97
25	B_u	1556	1556	7.45
26	B_u	1329	1329	7.93
27	B_u	1147	1147	0.77
28	B_u	890	890	58.96
29	B_u	534	534	7.81
30	B_u	118	118	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.670	0.000
C2	0.333	-0.670	0.000
C3	0.333	1.825	0.000
C4	-0.333	-1.825	0.000
C5	1.001	2.963	0.000
C6	-1.001	-2.963	0.000
H7	-1.441	0.670	0.000
H8	1.441	-0.670	0.000
H9	1.296	3.472	0.937
H10	1.296	3.472	-0.937
H11	-1.296	-3.472	0.937
H12	-1.296	-3.472	-0.937

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4973	1.3333	2.4956	2.6526	3.6944	1.1082	2.2241	3.3739	3.3739	4.3550	4.3550
C2	1.4973		2.4956	1.3333	3.6944	2.6526	2.2241	1.1082	4.3550	4.3550	3.3739	3.3739
C3	1.3333	2.4956		3.7107	1.3193	4.9707	2.1174	2.7305	2.1256	2.1256	5.6209	5.6209
C4	2.4956	1.3333	3.7107		4.9707	1.3193	2.7305	2.1174	5.6209	5.6209	2.1256	2.1256
C5	2.6526	3.6944	1.3193	4.9707		6.2553	3.3499	3.6601	1.1067	1.1067	6.8969	6.8969
C6	3.6944	2.6526	4.9707	1.3193	6.2553		3.6601	3.3499	6.8969	6.8969	1.1067	1.1067
H7	1.1082	2.2241	2.1174	2.7305	3.3499	3.6601		3.1793	4.0279	4.0279	4.2495	4.2495
H8	2.2241	1.1082	2.7305	2.1174	3.6601	3.3499	3.1793		4.2495	4.2495	4.0279	4.0279
H9	3.3739	4.3550	2.1256	5.6209	1.1067	6.8969	4.0279	4.2495		1.8747	7.4123	7.6457
H10	3.3739	4.3550	2.1256	5.6209	1.1067	6.8969	4.0279	4.2495	1.8747		7.6457	7.4123
H11	4.3550	3.3739	5.6209	2.1256	6.8969	1.1067	4.2495	4.0279	7.4123	7.6457		1.8747
H12	4.3550	3.3739	5.6209	2.1256	6.8969	1.1067	4.2495	4.0279	7.6457	7.4123	1.8747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.585	C1	C2	H8	116.419
C1	C3	C5	179.593	C2	C1	C3	123.585
C2	C1	H7	116.419	C2	C4	C6	179.593
C3	C1	H7	119.995	C3	C5	H9	122.121
C3	C5	H10	122.121	C4	C2	H8	119.995
C4	C6	H11	122.121	C4	C6	H12	122.121
H9	C5	H10	115.757	H11	C6	H12	115.757

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

using model chemistry: B97D3/STO-3G

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	-0.098
2	C	-0.098
3	C	0.004
4	C	0.004
5	C	-0.179
6	C	-0.179
7	H	0.093
8	H	0.093
9	H	0.090
10	H	0.090
11	H	0.090
12	H	0.090

	x	y	z
x	4.723	5.090	0.000
y	5.090	14.506	0.000
z	0.000	0.000	2.328

<r²>	248.616
(<r²>)^1/2	15.768

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

using model chemistry: B97D3/STO-3G

States and conformations

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