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	hartrees
Energy at 0K	-231.928537
Energy at 298.15K	-231.932567
HF Energy	-231.619208
Nuclear repulsion energy	176.832181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3178	3178	0.00
2	A_g	3157	3157	0.00
3	A_g	2046	2046	0.00
4	A_g	1513	1513	0.00
5	A_g	1410	1410	0.00
6	A_g	1181	1181	0.00
7	A_g	1039	1039	0.00
8	A_g	886	886	0.00
9	A_g	543	543	0.00
10	A_g	234	234	0.00
11	A_u	3233	3233	3.59
12	A_u	1023	1023	0.60
13	A_u	940	940	28.16
14	A_u	495	495	2.74
15	A_u	363	363	7.50
16	A_u	86	86	0.37
17	B_g	3233	3233	0.00
18	B_g	1024	1024	0.00
19	B_g	906	906	0.00
20	B_g	686	686	0.00
21	B_g	328	328	0.00
22	B_u	3187	3187	5.66
23	B_u	3157	3157	13.75
24	B_u	2066	2066	75.16
25	B_u	1474	1474	0.65
26	B_u	1276	1276	12.53
27	B_u	1114	1114	1.50
28	B_u	887	887	88.47
29	B_u	549	549	22.33
30	B_u	122	122	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.655	0.000
C2	0.326	-0.655	0.000
C3	0.326	1.793	0.000
C4	-0.326	-1.793	0.000
C5	0.978	2.919	0.000
C6	-0.978	-2.919	0.000
H7	-1.411	0.666	0.000
H8	1.411	-0.666	0.000
H9	1.261	3.411	0.924
H10	1.261	3.411	-0.924
H11	-1.261	-3.411	0.924
H12	-1.261	-3.411	-0.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4634	1.3110	2.4481	2.6126	3.6337	1.0856	2.1824	3.3117	3.3117	4.2739	4.2739
C2	1.4634		2.4481	1.3110	3.6337	2.6126	2.1824	1.0856	4.2739	4.2739	3.3117	3.3117
C3	1.3110	2.4481		3.6445	1.3017	4.8893	2.0702	2.6882	2.0852	2.0852	5.5187	5.5187
C4	2.4481	1.3110	3.6445		4.8893	1.3017	2.6882	2.0702	5.5187	5.5187	2.0852	2.0852
C5	2.6126	3.6337	1.3017	4.8893		6.1577	3.2839	3.6119	1.0846	1.0846	6.7783	6.7783
C6	3.6337	2.6126	4.8893	1.3017	6.1577		3.6119	3.2839	6.7783	6.7783	1.0846	1.0846
H7	1.0856	2.1824	2.0702	2.6882	3.2839	3.6119		3.1212	3.9407	3.9407	4.1839	4.1839
H8	2.1824	1.0856	2.6882	2.0702	3.6119	3.2839	3.1212		4.1839	4.1839	3.9407	3.9407
H9	3.3117	4.2739	2.0852	5.5187	1.0846	6.7783	3.9407	4.1839		1.8486	7.2738	7.5050
H10	3.3117	4.2739	2.0852	5.5187	1.0846	6.7783	3.9407	4.1839	1.8486		7.5050	7.2738
H11	4.2739	3.3117	5.5187	2.0852	6.7783	1.0846	4.1839	3.9407	7.2738	7.5050		1.8486
H12	4.2739	3.3117	5.5187	2.0852	6.7783	1.0846	4.1839	3.9407	7.5050	7.2738	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.781	C1	C2	H8	117.014
C1	C3	C5	179.725	C2	C1	C3	123.781
C2	C1	H7	117.014	C2	C4	C6	179.725
C3	C1	H7	119.205	C3	C5	H9	121.550
C3	C5	H10	121.550	C4	C2	H8	119.205
C4	C6	H11	121.550	C4	C6	H12	121.550
H9	C5	H10	116.900	H11	C6	H12	116.900

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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