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	hartrees
Energy at 0K	-231.900587
Energy at 298.15K	-231.908068
HF Energy	-231.900587
Nuclear repulsion energy	195.359549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3369	3054	0.00
2	A_g	3298	2989	0.00
3	A_g	3290	2982	0.00
4	A_g	3282	2975	0.00
5	A_g	1869	1694	0.00
6	A_g	1774	1608	0.00
7	A_g	1551	1405	0.00
8	A_g	1442	1307	0.00
9	A_g	1421	1288	0.00
10	A_g	1300	1179	0.00
11	A_g	1012	918	0.00
12	A_g	469	425	0.00
13	A_g	377	342	0.00
14	A_u	1150	1042	66.60
15	A_u	1085	983	53.00
16	A_u	1056	957	63.68
17	A_u	777	704	16.03
18	A_u	271	246	2.27
19	A_u	100	91	0.40
20	B_g	1126	1021	0.00
21	B_g	1064	964	0.00
22	B_g	1005	911	0.00
23	B_g	671	608	0.00
24	B_g	217	197	0.00
25	B_u	3369	3054	32.18
26	B_u	3302	2993	37.78
27	B_u	3291	2983	12.29
28	B_u	3281	2974	8.07
29	B_u	1831	1660	45.27
30	B_u	1583	1435	3.74
31	B_u	1430	1296	3.83
32	B_u	1386	1256	4.62
33	B_u	1217	1103	6.82
34	B_u	1037	940	1.24
35	B_u	581	526	6.16
36	B_u	159	145	3.02

Atom	x (Å)	y (Å)
C1	-0.002	0.662
C2	0.002	-0.662
C3	1.204	1.476
C4	-1.204	-1.476
C5	1.204	2.794
C6	-1.204	-2.794
H7	0.944	-1.181
H8	-0.944	1.181
H9	2.143	0.954
H10	-2.143	-0.954
H11	2.118	3.352
H12	-2.118	-3.352
H13	-0.288	-3.354
H14	0.288	3.354

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3231	1.4552	2.4524	2.4495	3.6582	2.0711	1.0756	2.1653	2.6823	3.4257	4.5373	4.0256	2.7079
C2	1.3231		2.4524	1.4552	3.6582	2.4495	1.0756	2.0711	2.6823	2.1653	4.5373	3.4257	2.7079	4.0256
C3	1.4552	2.4524		3.8096	1.3174	4.9018	2.6697	2.1679	1.0750	4.1363	2.0869	5.8608	5.0552	2.0891
C4	2.4524	1.4552	3.8096		4.9018	1.3174	2.1679	2.6697	4.1363	1.0750	5.8608	2.0869	2.0891	5.0552
C5	2.4495	3.6582	1.3174	4.9018		6.0839	3.9829	2.6859	2.0657	5.0247	1.0717	6.9861	6.3259	1.0737
C6	3.6582	2.4495	4.9018	1.3174	6.0839		2.6859	3.9829	5.0247	2.0657	6.9861	1.0717	1.0737	6.3259
H7	2.0711	1.0756	2.6697	2.1679	3.9829	2.6859		3.0236	2.4486	3.0956	4.6824	3.7540	2.4979	4.5820
H8	1.0756	2.0711	2.1679	2.6697	2.6859	3.9829	3.0236		3.0956	2.4486	3.7540	4.6824	4.5820	2.4979
H9	2.1653	2.6823	1.0750	4.1363	2.0657	5.0247	2.4486	3.0956		4.6921	2.3981	6.0584	4.9465	3.0336
H10	2.6823	2.1653	4.1363	1.0750	5.0247	2.0657	3.0956	2.4486	4.6921		6.0584	2.3981	3.0336	4.9465
H11	3.4257	4.5373	2.0869	5.8608	1.0717	6.9861	4.6824	3.7540	2.3981	6.0584		7.9306	7.1245	1.8307
H12	4.5373	3.4257	5.8608	2.0869	6.9861	1.0717	3.7540	4.6824	6.0584	2.3981	7.9306		1.8307	7.1245
H13	4.0256	2.7079	5.0552	2.0891	6.3259	1.0737	2.4979	4.5820	4.9465	3.0336	7.1245	1.8307		6.7324
H14	2.7079	4.0256	2.0891	5.0552	1.0737	6.3259	4.5820	2.4979	3.0336	4.9465	1.8307	7.1245	6.7324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.863	C1	C2	H7	119.050
C1	C3	C5	124.047	C1	C3	H9	116.888
C2	C1	C3	123.863	C2	C1	H8	119.050
C2	C4	C6	124.047	C2	C4	H10	116.888
C3	C1	H8	117.087	C3	C5	H11	121.399
C3	C5	H14	121.449	C4	C2	H7	117.087
C4	C6	H12	121.399	C4	C6	H13	121.449
C5	C3	H9	119.065	C6	C4	H10	119.065
H11	C5	H14	117.152	H12	C6	H13	117.152

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-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	-0.003
2	C	-0.003
3	C	-0.105
4	C	-0.105
5	C	-0.131
6	C	-0.131
7	H	0.045
8	H	0.045
9	H	0.063
10	H	0.063
11	H	0.075
12	H	0.075
13	H	0.056
14	H	0.056

	x	y	z
x	9.611	3.778	0.000
y	3.778	21.845	0.000
z	0.000	0.000	6.492

<r²>	254.006
(<r²>)^1/2	15.938

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

using model chemistry: HF/Def2TZVPP

States and conformations

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