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	hartrees
Energy at 0K	-232.154110
Energy at 298.15K	-232.158033
HF Energy	-232.154110
Nuclear repulsion energy	175.724952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3143	3050	0.00
2	A_g	3113	3021	0.00
3	A_g	2021	1961	0.00
4	A_g	1493	1448	0.00
5	A_g	1387	1346	0.00
6	A_g	1167	1133	0.00
7	A_g	1034	1003	0.00
8	A_g	887	861	0.00
9	A_g	531	515	0.00
10	A_g	229	223	0.00
11	A_u	3191	3097	3.83
12	A_u	998	968	2.18
13	A_u	920	893	36.01
14	A_u	490	476	2.64
15	A_u	341	331	13.17
16	A_u	82	80	0.78
17	B_g	3191	3097	0.00
18	B_g	998	968	0.00
19	B_g	896	869	0.00
20	B_g	673	653	0.00
21	B_g	287	278	0.00
22	B_u	3153	3059	3.67
23	B_u	3114	3021	20.46
24	B_u	2046	1985	133.12
25	B_u	1444	1402	0.80
26	B_u	1261	1224	17.72
27	B_u	1108	1075	3.23
28	B_u	888	862	97.06
29	B_u	537	521	34.45
30	B_u	122	119	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.658	0.000
C2	0.327	-0.658	0.000
C3	0.327	1.804	0.000
C4	-0.327	-1.804	0.000
C5	0.976	2.942	0.000
C6	-0.976	-2.942	0.000
H7	-1.420	0.673	0.000
H8	1.420	-0.673	0.000
H9	1.257	3.438	0.932
H10	1.257	3.438	-0.932
H11	-1.257	-3.438	0.932
H12	-1.257	-3.438	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4691	1.3194	2.4618	2.6294	3.6579	1.0935	2.1961	3.3330	3.3330	4.3027	4.3027
C2	1.4691		2.4618	1.3194	3.6579	2.6294	2.1961	1.0935	4.3027	4.3027	3.3330	3.3330
C3	1.3194	2.4618		3.6666	1.3101	4.9215	2.0811	2.7075	2.0990	2.0990	5.5551	5.5551
C4	2.4618	1.3194	3.6666		4.9215	1.3101	2.7075	2.0811	5.5551	5.5551	2.0990	2.0990
C5	2.6294	3.6579	1.3101	4.9215		6.1992	3.2998	3.6423	1.0927	1.0927	6.8238	6.8238
C6	3.6579	2.6294	4.9215	1.3101	6.1992		3.6423	3.2998	6.8238	6.8238	1.0927	1.0927
H7	1.0935	2.1961	2.0811	2.7075	3.2998	3.6423		3.1431	3.9604	3.9604	4.2187	4.2187
H8	2.1961	1.0935	2.7075	2.0811	3.6423	3.2998	3.1431		4.2187	4.2187	3.9604	3.9604
H9	3.3330	4.3027	2.0990	5.5551	1.0927	6.8238	3.9604	4.2187		1.8638	7.3221	7.5555
H10	3.3330	4.3027	2.0990	5.5551	1.0927	6.8238	3.9604	4.2187	1.8638		7.5555	7.3221
H11	4.3027	3.3330	5.5551	2.0990	6.8238	1.0927	4.2187	3.9604	7.3221	7.5555		1.8638
H12	4.3027	3.3330	5.5551	2.0990	6.8238	1.0927	4.2187	3.9604	7.5555	7.3221	1.8638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.892	C1	C2	H8	117.208
C1	C3	C5	179.993	C2	C1	C3	123.892
C2	C1	H7	117.208	C2	C4	C6	179.993
C3	C1	H7	118.899	C3	C5	H9	121.483
C3	C5	H10	121.483	C4	C2	H8	118.899
C4	C6	H11	121.483	C4	C6	H12	121.483
H9	C5	H10	117.034	H11	C6	H12	117.034

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	1.415
2	C	1.415
3	C	-0.959
4	C	-0.959
5	C	1.266
6	C	1.266
7	H	-0.751
8	H	-0.751
9	H	-0.486
10	H	-0.486
11	H	-0.486
12	H	-0.486

	x	y	z
x	10.540	5.644	0.000
y	5.644	22.416	0.000
z	0.000	0.000	7.618

<r²>	245.901
(<r²>)^1/2	15.681

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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