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	hartrees
Energy at 0K	-229.764033
Energy at 298.15K	-229.768178
HF Energy	-229.291777
Nuclear repulsion energy	176.510981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	3006	0.00
2	A_g	3215	2991	0.00
3	A_g	2120	1973	0.00
4	A_g	1598	1487	0.00
5	A_g	1496	1392	0.00
6	A_g	1221	1136	0.00
7	A_g	1068	994	0.00
8	A_g	998	929	0.00
9	A_g	562	523	0.00
10	A_g	234	218	0.00
11	A_u	3283	3055	8.90
12	A_u	1126	1048	0.41
13	A_u	983	915	46.92
14	A_u	517	481	5.32
15	A_u	336	313	15.85
16	A_u	75	69	0.23
17	B_g	3283	3055	0.00
18	B_g	1127	1049	0.00
19	B_g	973	906	0.00
20	B_g	724	674	0.00
21	B_g	316	294	0.00
22	B_u	3238	3013	8.55
23	B_u	3214	2991	8.97
24	B_u	2134	1986	63.07
25	B_u	1578	1468	0.28
26	B_u	1379	1283	6.95
27	B_u	1161	1080	1.56
28	B_u	999	929	127.41
29	B_u	564	525	25.21
30	B_u	125	116	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.663	0.000
C2	0.330	-0.663	0.000
C3	0.330	1.794	0.000
C4	-0.330	-1.794	0.000
C5	0.992	2.918	0.000
C6	-0.992	-2.918	0.000
H7	-1.415	0.672	0.000
H8	1.415	-0.672	0.000
H9	1.281	3.409	0.921
H10	1.281	3.409	-0.921
H11	-1.281	-3.409	0.921
H12	-1.281	-3.409	-0.921

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4819	1.3099	2.4576	2.6135	3.6416	1.0843	2.1974	3.3138	3.3138	4.2818	4.2818
C2	1.4819		2.4576	1.3099	3.6416	2.6135	2.1974	1.0843	4.2818	4.2818	3.3138	3.3138
C3	1.3099	2.4576		3.6490	1.3037	4.8940	2.0744	2.6946	2.0876	2.0876	5.5242	5.5242
C4	2.4576	1.3099	3.6490		4.8940	1.3037	2.6946	2.0744	5.5242	5.5242	2.0876	2.0876
C5	2.6135	3.6416	1.3037	4.8940		6.1634	3.2912	3.6150	1.0829	1.0829	6.7851	6.7851
C6	3.6416	2.6135	4.8940	1.3037	6.1634		3.6150	3.2912	6.7851	6.7851	1.0829	1.0829
H7	1.0843	2.1974	2.0744	2.6946	3.2912	3.6150		3.1325	3.9497	3.9497	4.1861	4.1861
H8	2.1974	1.0843	2.6946	2.0744	3.6150	3.2912	3.1325		4.1861	4.1861	3.9497	3.9497
H9	3.3138	4.2818	2.0876	5.5242	1.0829	6.7851	3.9497	4.1861		1.8419	7.2830	7.5123
H10	3.3138	4.2818	2.0876	5.5242	1.0829	6.7851	3.9497	4.1861	1.8419		7.5123	7.2830
H11	4.2818	3.3138	5.5242	2.0876	6.7851	1.0829	4.1861	3.9497	7.2830	7.5123		1.8419
H12	4.2818	3.3138	5.5242	2.0876	6.7851	1.0829	4.1861	3.9497	7.5123	7.2830	1.8419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.241	C1	C2	H8	116.957
C1	C3	C5	179.791	C2	C1	C3	123.241
C2	C1	H7	116.957	C2	C4	C6	179.791
C3	C1	H7	119.801	C3	C5	H9	121.743
C3	C5	H10	121.743	C4	C2	H8	119.801
C4	C6	H11	121.743	C4	C6	H12	121.743
H9	C5	H10	116.514	H11	C6	H12	116.514

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

using model chemistry: CID/3-21G*

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

using model chemistry: CID/3-21G*

States and conformations

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