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	hartrees
Energy at 0K	-232.140648
Energy at 298.15K	-232.144627
HF Energy	-232.140648
Nuclear repulsion energy	175.651241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	3043	0.00
2	A_g	3107	3014	0.00
3	A_g	2037	1976	0.00
4	A_g	1494	1449	0.00
5	A_g	1379	1338	0.00
6	A_g	1167	1132	0.00
7	A_g	1038	1007	0.00
8	A_g	868	842	0.00
9	A_g	538	522	0.00
10	A_g	235	228	0.00
11	A_u	3189	3093	5.07
12	A_u	1000	970	0.17
13	A_u	922	894	30.76
14	A_u	487	472	2.39
15	A_u	357	346	7.49
16	A_u	86	84	0.42
17	B_g	3189	3093	0.00
18	B_g	1002	972	0.00
19	B_g	884	857	0.00
20	B_g	669	649	0.00
21	B_g	320	311	0.00
22	B_u	3146	3052	6.84
23	B_u	3108	3014	18.78
24	B_u	2062	2000	106.41
25	B_u	1439	1396	0.35
26	B_u	1254	1216	14.32
27	B_u	1109	1075	2.04
28	B_u	868	842	91.63
29	B_u	546	529	24.24
30	B_u	124	120	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.658	0.000
C2	0.326	-0.658	0.000
C3	0.326	1.806	0.000
C4	-0.326	-1.806	0.000
C5	0.972	2.944	0.000
C6	-0.972	-2.944	0.000
H7	-1.421	0.672	0.000
H8	1.421	-0.672	0.000
H9	1.254	3.442	0.935
H10	1.254	3.442	-0.935
H11	-1.254	-3.442	0.935
H12	-1.254	-3.442	-0.935

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4687	1.3198	2.4641	2.6289	3.6599	1.0959	2.1961	3.3342	3.3342	4.3064	4.3064
C2	1.4687		2.4641	1.3198	3.6599	2.6289	2.1961	1.0959	4.3064	4.3064	3.3342	3.3342
C3	1.3198	2.4641		3.6702	1.3091	4.9243	2.0828	2.7097	2.1002	2.1002	5.5595	5.5595
C4	2.4641	1.3198	3.6702		4.9243	1.3091	2.7097	2.0828	5.5595	5.5595	2.1002	2.1002
C5	2.6289	3.6599	1.3091	4.9243		6.2012	3.3003	3.6442	1.0957	1.0957	6.8272	6.8272
C6	3.6599	2.6289	4.9243	1.3091	6.2012		3.6442	3.3003	6.8272	6.8272	1.0957	1.0957
H7	1.0959	2.1961	2.0828	2.7097	3.3003	3.6442		3.1449	3.9624	3.9624	4.2224	4.2224
H8	2.1961	1.0959	2.7097	2.0828	3.6442	3.3003	3.1449		4.2224	4.2224	3.9624	3.9624
H9	3.3342	4.3064	2.1002	5.5595	1.0957	6.8272	3.9624	4.2224		1.8695	7.3261	7.5609
H10	3.3342	4.3064	2.1002	5.5595	1.0957	6.8272	3.9624	4.2224	1.8695		7.5609	7.3261
H11	4.3064	3.3342	5.5595	2.1002	6.8272	1.0957	4.2224	3.9624	7.3261	7.5609		1.8695
H12	4.3064	3.3342	5.5595	2.1002	6.8272	1.0957	4.2224	3.9624	7.5609	7.3261	1.8695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.096	C1	C2	H8	117.067
C1	C3	C5	179.971	C2	C1	C3	124.096
C2	C1	H7	117.067	C2	C4	C6	179.971
C3	C1	H7	118.837	C3	C5	H9	121.448
C3	C5	H10	121.448	C4	C2	H8	118.837
C4	C6	H11	121.448	C4	C6	H12	121.448
H9	C5	H10	117.104	H11	C6	H12	117.104

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

using model chemistry: B3LYPultrafine/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	-0.101
2	C	-0.101
3	C	0.052
4	C	0.052
5	C	-0.065
6	C	-0.065
7	H	0.011
8	H	0.011
9	H	0.052
10	H	0.052
11	H	0.052
12	H	0.052

	x	y	z
x	8.318	6.242	0.000
y	6.242	20.579	0.000
z	0.000	0.000	5.304

<r²>	245.661
(<r²>)^1/2	15.674

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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