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	hartrees
Energy at 0K	-233.233157
Energy at 298.15K	-233.239263
HF Energy	-233.233157
Nuclear repulsion energy	188.652136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3089	3036	0.00
2	A_g	3069	3017	0.00
3	A_g	2969	2917	0.00
4	A_g	2147	2110	0.00
5	A_g	1468	1443	0.00
6	A_g	1377	1353	0.00
7	A_g	1352	1329	0.00
8	A_g	1093	1075	0.00
9	A_g	1047	1029	0.00
10	A_g	747	734	0.00
11	A_g	502	494	0.00
12	A_g	190	187	0.00
13	A_u	3021	2969	43.02
14	A_u	1455	1430	14.18
15	A_u	1021	1003	0.31
16	A_u	821	807	46.82
17	A_u	320	315	0.01
18	A_u	145	143	0.37
19	A_u	106	104	4.75
20	B_g	3021	2969	0.00
21	B_g	1455	1430	0.00
22	B_g	1018	1001	0.00
23	B_g	684	672	0.00
24	B_g	531	522	0.00
25	B_g	140	138	0.00
26	B_u	3089	3036	57.89
27	B_u	3070	3017	7.35
28	B_u	2968	2917	112.75
29	B_u	1671	1642	9.04
30	B_u	1456	1431	23.99
31	B_u	1377	1353	9.74
32	B_u	1268	1246	23.75
33	B_u	1085	1067	4.06
34	B_u	917	901	45.81
35	B_u	522	513	10.10
36	B_u	99	97	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.638	0.000
C2	-0.002	-0.638	0.000
C3	-0.002	1.969	0.000
C4	0.002	-1.969	0.000
C5	-1.245	2.824	0.000
C6	1.245	-2.824	0.000
H7	0.958	2.495	0.000
H8	-0.958	-2.495	0.000
H9	-2.153	2.209	0.000
H10	2.153	-2.209	0.000
H11	-1.266	3.481	0.884
H12	-1.266	3.481	-0.884
H13	1.266	-3.481	0.884
H14	1.266	-3.481	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2760	1.3306	2.6066	2.5170	3.6783	2.0886	3.2771	2.6670	3.5678	3.2360	3.2360	4.3979	4.3979
C2	1.2760		2.6066	1.3306	3.6783	2.5170	3.2771	2.0886	3.5678	2.6670	4.3979	4.3979	3.2360	3.2360
C3	1.3306	2.6066		3.9371	1.5088	4.9523	1.0953	4.5649	2.1638	4.7006	2.1600	2.1600	5.6643	5.6643
C4	2.6066	1.3306	3.9371		4.9523	1.5088	4.5649	1.0953	4.7006	2.1638	5.6643	5.6643	2.1600	2.1600
C5	2.5170	3.6783	1.5088	4.9523		6.1727	2.2276	5.3269	1.0963	6.0726	1.1017	1.1017	6.8437	6.8437
C6	3.6783	2.5170	4.9523	1.5088	6.1727		5.3269	2.2276	6.0726	1.0963	6.8437	6.8437	1.1017	1.1017
H7	2.0886	3.2771	1.0953	4.5649	2.2276	5.3269		5.3456	3.1239	4.8535	2.5884	2.5884	6.0488	6.0488
H8	3.2771	2.0886	4.5649	1.0953	5.3269	2.2276	5.3456		4.8535	3.1239	6.0488	6.0488	2.5884	2.5884
H9	2.6670	3.5678	2.1638	4.7006	1.0963	6.0726	3.1239	4.8535		6.1689	1.7848	1.7848	6.6964	6.6964
H10	3.5678	2.6670	4.7006	2.1638	6.0726	1.0963	4.8535	3.1239	6.1689		6.6964	6.6964	1.7848	1.7848
H11	3.2360	4.3979	2.1600	5.6643	1.1017	6.8437	2.5884	6.0488	1.7848	6.6964		1.7688	7.4074	7.6157
H12	3.2360	4.3979	2.1600	5.6643	1.1017	6.8437	2.5884	6.0488	1.7848	6.6964	1.7688		7.6157	7.4074
H13	4.3979	3.2360	5.6643	2.1600	6.8437	1.1017	6.0488	2.5884	6.6964	1.7848	7.4074	7.6157		1.7688
H14	4.3979	3.2360	5.6643	2.1600	6.8437	1.1017	6.0488	2.5884	6.6964	1.7848	7.6157	7.4074	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.064	C1	C3	C5	124.732
C1	C3	H7	118.542	C2	C1	C3	179.064
C2	C4	C6	124.732	C2	C4	H8	118.542
C3	C5	H9	111.349	C3	C5	H11	110.744
C3	C5	H12	110.744	C4	C6	H10	111.349
C4	C6	H13	110.744	C4	C6	H14	110.744
C5	C3	H7	116.726	C6	C4	H8	116.726
H9	C5	H11	108.529	H9	C5	H12	108.529
H10	C6	H13	108.529	H10	C6	H14	108.529
H11	C5	H12	106.798	H13	C6	H14	106.798

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)

using model chemistry: B97D3/6-31+G**

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	0.506
2	C	0.506
3	C	-0.523
4	C	-0.523
5	C	-0.645
6	C	-0.645
7	H	0.160
8	H	0.160
9	H	0.169
10	H	0.169
11	H	0.167
12	H	0.167
13	H	0.167
14	H	0.167

	x	y	z
x	8.786	-2.344	0.000
y	-2.344	23.617	0.000
z	0.000	0.000	7.235

<r²>	278.941
(<r²>)^1/2	16.702

All results from a given calculation for C6H8 ((E)-hexa-2,3,4-triene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)