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	hartrees
Energy at 0K	-230.664792
Energy at 298.15K	-230.669203
HF Energy	-230.664792
Nuclear repulsion energy	178.061088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3307	2997	0.00
2	A_g	3273	2967	0.00
3	A_g	2175	1971	0.00
4	A_g	1629	1476	0.00
5	A_g	1513	1372	0.00
6	A_g	1244	1128	0.00
7	A_g	1115	1011	0.00
8	A_g	1011	916	0.00
9	A_g	578	524	0.00
10	A_g	258	234	0.00
11	A_u	3351	3037	4.53
12	A_u	1109	1005	3.32
13	A_u	1009	914	40.77
14	A_u	537	487	2.46
15	A_u	392	356	16.59
16	A_u	83	75	0.42
17	B_g	3351	3037	0.00
18	B_g	1111	1007	0.00
19	B_g	998	905	0.00
20	B_g	739	670	0.00
21	B_g	360	326	0.00
22	B_u	3315	3004	5.12
23	B_u	3274	2967	13.97
24	B_u	2180	1976	209.25
25	B_u	1584	1435	0.08
26	B_u	1371	1242	34.06
27	B_u	1183	1073	1.55
28	B_u	1012	917	112.48
29	B_u	600	544	40.85
30	B_u	135	122	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.660	0.000
C2	0.327	-0.660	0.000
C3	0.327	1.779	0.000
C4	-0.327	-1.779	0.000
C5	0.970	2.899	0.000
C6	-0.970	-2.899	0.000
H7	-1.401	0.683	0.000
H8	1.401	-0.683	0.000
H9	1.366	3.298	0.916
H10	1.366	3.298	-0.916
H11	-1.366	-3.298	0.916
H12	-1.366	-3.298	-0.916

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4724	1.2963	2.4387	2.5878	3.6162	1.0747	2.1882	3.2660	3.2660	4.1931	4.1931
C2	1.4724		2.4387	1.2963	3.6162	2.5878	2.1882	1.0747	4.1931	4.1931	3.2660	3.2660
C3	1.2963	2.4387		3.6176	1.2916	4.8544	2.0466	2.6858	2.0559	2.0559	5.4297	5.4297
C4	2.4387	1.2963	3.6176		4.8544	1.2916	2.6858	2.0466	5.4297	5.4297	2.0559	2.0559
C5	2.5878	3.6162	1.2916	4.8544		6.1139	3.2461	3.6072	1.0748	1.0748	6.6858	6.6858
C6	3.6162	2.5878	4.8544	1.2916	6.1139		3.6072	3.2461	6.6858	6.6858	1.0748	1.0748
H7	1.0747	2.1882	2.0466	2.6858	3.2461	3.6072		3.1174	3.9166	3.9166	4.0846	4.0846
H8	2.1882	1.0747	2.6858	2.0466	3.6072	3.2461	3.1174		4.0846	4.0846	3.9166	3.9166
H9	3.2660	4.1931	2.0559	5.4297	1.0748	6.6858	3.9166	4.0846		1.8321	7.1395	7.3708
H10	3.2660	4.1931	2.0559	5.4297	1.0748	6.6858	3.9166	4.0846	1.8321		7.3708	7.1395
H11	4.1931	3.2660	5.4297	2.0559	6.6858	1.0748	4.0846	3.9166	7.1395	7.3708		1.8321
H12	4.1931	3.2660	5.4297	2.0559	6.6858	1.0748	4.0846	3.9166	7.3708	7.1395	1.8321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.355	C1	C2	H8	117.579
C1	C3	C5	179.601	C2	C1	C3	123.355
C2	C1	H7	117.579	C2	C4	C6	179.601
C3	C1	H7	119.066	C3	C5	H9	120.364
C3	C5	H10	120.364	C4	C2	H8	119.066
C4	C6	H11	120.364	C4	C6	H12	120.364
H9	C5	H10	116.925	H11	C6	H12	116.925

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

using model chemistry: HF/Def2TZVPP

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	-0.128
2	C	-0.128
3	C	-0.017
4	C	-0.017
5	C	-0.108
6	C	-0.108
7	H	0.085
8	H	0.085
9	H	0.084
10	H	0.084
11	H	0.084
12	H	0.084

	x	y	z
x	9.629	5.897	0.000
y	5.897	20.427	0.000
z	0.000	0.000	6.544

<r²>	239.835
(<r²>)^1/2	15.487

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

using model chemistry: HF/Def2TZVPP

States and conformations

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