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	hartrees
Energy at 0K	-231.725501
Energy at 298.15K	-231.733056
Nuclear repulsion energy	194.709103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3415	3083	0.00
2	A_g	3332	3009	0.00
3	A_g	3321	2999	0.00
4	A_g	3317	2995	0.00
5	A_g	1898	1713	0.00
6	A_g	1800	1625	0.00
7	A_g	1590	1435	0.00
8	A_g	1482	1338	0.00
9	A_g	1455	1314	0.00
10	A_g	1337	1207	0.00
11	A_g	1041	940	0.00
12	A_g	481	435	0.00
13	A_g	387	349	0.00
14	A_u	1177	1062	59.81
15	A_u	1124	1015	144.83
16	A_u	1087	981	37.71
17	A_u	788	712	15.62
18	A_u	270	243	2.82
19	A_u	100	90	0.17
20	B_g	1160	1047	0.00
21	B_g	1105	998	0.00
22	B_g	1041	940	0.00
23	B_g	680	614	0.00
24	B_g	214	194	0.00
25	B_u	3415	3083	50.52
26	B_u	3333	3010	42.22
27	B_u	3327	3004	40.60
28	B_u	3314	2992	1.95
29	B_u	1860	1679	27.51
30	B_u	1623	1465	3.33
31	B_u	1469	1326	4.29
32	B_u	1432	1293	3.34
33	B_u	1253	1131	8.22
34	B_u	1066	962	2.53
35	B_u	600	541	4.55
36	B_u	163	147	2.17

Atom	x (Å)	y (Å)
C1	0.000	0.667
C2	0.000	-0.667
C3	1.207	1.487
C4	-1.207	-1.487
C5	1.212	2.816
C6	-1.212	-2.816
H7	0.939	-1.196
H8	-0.939	1.196
H9	2.144	0.957
H10	-2.144	-0.957
H11	2.127	3.377
H12	-2.127	-3.377
H13	-0.302	-3.387
H14	0.302	3.387

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3341	1.4596	2.4697	2.4675	3.6882	2.0859	1.0773	2.1635	2.6894	3.4446	4.5689	4.0652	2.7366
C2	1.3341		2.4697	1.4596	3.6882	2.4675	1.0773	2.0859	2.6894	2.1635	4.5689	3.4446	2.7366	4.0652
C3	1.4596	2.4697		3.8314	1.3287	4.9372	2.6965	2.1657	1.0768	4.1478	2.1012	5.8971	5.1026	2.1042
C4	2.4697	1.4596	3.8314		4.9372	1.3287	2.1657	2.6965	4.1478	1.0768	5.8971	2.1012	2.1042	5.1026
C5	2.4675	3.6882	1.3287	4.9372		6.1321	4.0211	2.6933	2.0799	5.0497	1.0725	7.0358	6.3852	1.0747
C6	3.6882	2.4675	4.9372	1.3287	6.1321		2.6933	4.0211	5.0497	2.0799	7.0358	1.0725	1.0747	6.3852
H7	2.0859	1.0773	2.6965	2.1657	4.0211	2.6933		3.0403	2.4667	3.0921	4.7242	3.7622	2.5181	4.6266
H8	1.0773	2.0859	2.1657	2.6965	2.6933	4.0211	3.0403		3.0921	2.4667	3.7622	4.7242	4.6266	2.5181
H9	2.1635	2.6894	1.0768	4.1478	2.0799	5.0497	2.4667	3.0921		4.6955	2.4203	6.0842	4.9848	3.0497
H10	2.6894	2.1635	4.1478	1.0768	5.0497	2.0799	3.0921	2.4667	4.6955		6.0842	2.4203	3.0497	4.9848
H11	3.4446	4.5689	2.1012	5.8971	1.0725	7.0358	4.7242	3.7622	2.4203	6.0842		7.9813	7.1865	1.8249
H12	4.5689	3.4446	5.8971	2.1012	7.0358	1.0725	3.7622	4.7242	6.0842	2.4203	7.9813		1.8249	7.1865
H13	4.0652	2.7366	5.1026	2.1042	6.3852	1.0747	2.5181	4.6266	4.9848	3.0497	7.1865	1.8249		6.8007
H14	2.7366	4.0652	2.1042	5.1026	1.0747	6.3852	4.6266	2.5181	3.0497	4.9848	1.8249	7.1865	6.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.199	C1	C2	H7	119.384
C1	C3	C5	124.424	C1	C3	H9	116.259
C2	C1	C3	124.199	C2	C1	H8	119.384
C2	C4	C6	124.424	C2	C4	H10	116.259
C3	C1	H8	116.417	C3	C5	H11	121.741
C3	C5	H14	121.856	C4	C2	H7	116.417
C4	C6	H12	121.741	C4	C6	H13	121.856
C5	C3	H9	119.317	C6	C4	H10	119.317
H11	C5	H14	116.403	H12	C6	H13	116.403

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)

using model chemistry: HF/6-31G

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	CHELPG
1	C	-0.182	-0.150
2	C	-0.182	-0.150
3	C	-0.134	0.020
4	C	-0.134	0.020
5	C	-0.380	-0.439
6	C	-0.380	-0.439
7	H	0.183	0.139
8	H	0.183	0.139
9	H	0.182	0.091
10	H	0.182	0.091
11	H	0.167	0.164
12	H	0.167	0.164
13	H	0.164	0.176
14	H	0.164	0.176

	x	y	z
x	8.479	3.438	0.000
y	3.438	21.150	0.000
z	0.000	0.000	2.875

<r²>	255.736
(<r²>)^1/2	15.992

All results from a given calculation for C6H8 ((E)-hexa-1,3,5-triene)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)