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	hartrees
Energy at 0K	-231.858581
Energy at 298.15K	-231.865332
HF Energy	-231.858581
Nuclear repulsion energy	191.344461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3284	2976	0.00
2	A_g	3249	2945	0.00
3	A_g	3156	2861	0.00
4	A_g	2348	2129	0.00
5	A_g	1611	1460	0.00
6	A_g	1534	1391	0.00
7	A_g	1498	1358	0.00
8	A_g	1192	1080	0.00
9	A_g	1150	1042	0.00
10	A_g	815	738	0.00
11	A_g	582	527	0.00
12	A_g	225	204	0.00
13	A_u	3199	2900	55.82
14	A_u	1598	1449	11.42
15	A_u	1160	1052	4.93
16	A_u	953	864	42.17
17	A_u	358	325	0.63
18	A_u	177	161	0.13
19	A_u	123	112	4.77
20	B_g	3199	2900	0.00
21	B_g	1598	1449	0.00
22	B_g	1159	1051	0.00
23	B_g	799	724	0.00
24	B_g	586	531	0.00
25	B_g	179	162	0.00
26	B_u	3284	2977	35.81
27	B_u	3249	2945	21.23
28	B_u	3156	2860	115.97
29	B_u	1851	1678	4.03
30	B_u	1601	1451	16.51
31	B_u	1530	1387	25.01
32	B_u	1392	1262	30.75
33	B_u	1197	1085	4.95
34	B_u	990	897	31.15
35	B_u	573	519	12.67
36	B_u	117	106	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.628	0.000
C2	-0.004	-0.628	0.000
C3	-0.004	1.925	0.000
C4	0.004	-1.925	0.000
C5	-1.245	2.770	0.000
C6	1.245	-2.770	0.000
H7	0.942	2.435	0.000
H8	-0.942	-2.435	0.000
H9	-2.137	2.161	0.000
H10	2.137	-2.161	0.000
H11	-1.266	3.413	0.873
H12	-1.266	3.413	-0.873
H13	1.266	-3.413	0.873
H14	1.266	-3.413	-0.873

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2561	1.2973	2.5533	2.4792	3.6171	2.0364	3.2063	2.6329	3.5106	3.1830	3.1830	4.3225	4.3225
C2	1.2561		2.5533	1.2973	3.6171	2.4792	3.2063	2.0364	3.5106	2.6329	4.3225	4.3225	3.1830	3.1830
C3	1.2973	2.5533		3.8505	1.5007	4.8583	1.0754	4.4604	2.1454	4.6128	2.1371	2.1371	5.5563	5.5563
C4	2.5533	1.2973	3.8505		4.8583	1.5007	4.4604	1.0754	4.6128	2.1454	5.5563	5.5563	2.1371	2.1371
C5	2.4792	3.6171	1.5007	4.8583		6.0731	2.2127	5.2138	1.0801	5.9785	1.0847	1.0847	6.7299	6.7299
C6	3.6171	2.4792	4.8583	1.5007	6.0731		5.2138	2.2127	5.9785	1.0801	6.7299	6.7299	1.0847	1.0847
H7	2.0364	3.2063	1.0754	4.4604	2.2127	5.2138		5.2228	3.0914	4.7486	2.5680	2.5680	5.9220	5.9220
H8	3.2063	2.0364	4.4604	1.0754	5.2138	2.2127	5.2228		4.7486	3.0914	5.9220	5.9220	2.5680	2.5680
H9	2.6329	3.5106	2.1454	4.6128	1.0801	5.9785	3.0914	4.7486		6.0774	1.7576	1.7576	6.5882	6.5882
H10	3.5106	2.6329	4.6128	2.1454	5.9785	1.0801	4.7486	3.0914	6.0774		6.5882	6.5882	1.7576	1.7576
H11	3.1830	4.3225	2.1371	5.5563	1.0847	6.7299	2.5680	5.9220	1.7576	6.5882		1.7462	7.2803	7.4868
H12	3.1830	4.3225	2.1371	5.5563	1.0847	6.7299	2.5680	5.9220	1.7576	6.5882	1.7462		7.4868	7.2803
H13	4.3225	3.1830	5.5563	2.1371	6.7299	1.0847	5.9220	2.5680	6.5882	1.7576	7.2803	7.4868		1.7462
H14	4.3225	3.1830	5.5563	2.1371	6.7299	1.0847	5.9220	2.5680	6.5882	1.7576	7.4868	7.2803	1.7462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.249	C1	C3	C5	124.611
C1	C3	H7	117.949	C2	C1	C3	179.249
C2	C4	C6	124.611	C2	C4	H8	117.949
C3	C5	H9	111.428	C3	C5	H11	110.473
C3	C5	H12	110.473	C4	C6	H10	111.428
C4	C6	H13	110.473	C4	C6	H14	110.473
C5	C3	H7	117.440	C6	C4	H8	117.440
H9	C5	H11	108.568	H9	C5	H12	108.568
H10	C6	H13	108.568	H10	C6	H14	108.568
H11	C5	H12	107.206	H13	C6	H14	107.206

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

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	-0.066
2	C	-0.066
3	C	-0.079
4	C	-0.079
5	C	-0.126
6	C	-0.126
7	H	0.070
8	H	0.070
9	H	0.074
10	H	0.074
11	H	0.063
12	H	0.063
13	H	0.063
14	H	0.063

	x	y	z
x	8.250	-2.026	0.000
y	-2.026	22.500	0.000
z	0.000	0.000	7.130

<r²>	271.794
(<r²>)^1/2	16.486

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

using model chemistry: HF/Def2TZVPP

States and conformations

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