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	hartrees
Energy at 0K	-231.812666
Energy at 298.15K	-231.819406
Nuclear repulsion energy	191.586158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	2985	38.40
2	A₁	3268	2956	16.61
3	A₁	3176	2872	18.97
4	A₁	2362	2137	1.69
5	A₁	1629	1473	7.15
6	A₁	1549	1401	3.14
7	A₁	1509	1364	0.00
8	A₁	1206	1090	2.63
9	A₁	1156	1045	1.02
10	A₁	817	739	0.59
11	A₁	507	458	8.91
12	A₁	107	96	1.70
13	A₂	3220	2912	0.00
14	A₂	1615	1461	0.00
15	A₂	1164	1052	0.00
16	A₂	949	859	0.00
17	A₂	592	535	0.00
18	A₂	251	227	0.00
19	A₂	164	148	0.00
20	B₁	3220	2912	80.14
21	B₁	1616	1462	12.94
22	B₁	1164	1053	4.53
23	B₁	790	714	40.11
24	B₁	255	231	4.79
25	B₁	142	128	2.61
26	B₂	3301	2986	25.32
27	B₂	3268	2956	9.49
28	B₂	3175	2871	117.91
29	B₂	1861	1683	0.66
30	B₂	1618	1463	10.06
31	B₂	1542	1395	23.69
32	B₂	1393	1260	29.78
33	B₂	1195	1081	1.70
34	B₂	994	899	25.84
35	B₂	632	572	1.86
36	B₂	251	227	0.59

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.199	1.629
H2	0.874	3.442	0.744
H3	-0.874	3.442	0.744
H4	0.000	-2.199	1.629
H5	0.874	-3.442	0.744
H6	-0.874	-3.442	0.744
C7	0.000	2.797	0.728
C8	0.000	-2.797	0.728
H9	0.000	2.441	-1.456
H10	0.000	-2.441	-1.456
C11	0.000	-0.631	-0.501
C12	0.000	0.631	-0.501
C13	0.000	1.934	-0.504
C14	0.000	-1.934	-0.504

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7590	1.7590	4.3977	5.7764	5.7764	1.0818	5.0770	3.0954	5.5722	3.5423	2.6454	2.1497	4.6511
H2	1.7590		1.7485	5.7764	6.8837	7.1023	1.0862	6.3003	2.5704	6.3412	4.3476	3.1961	2.1433	5.5876
H3	1.7590	1.7485		5.7764	7.1023	6.8837	1.0862	6.3003	2.5704	6.3412	4.3476	3.1961	2.1433	5.5876
H4	4.3977	5.7764	5.7764		1.7590	1.7590	5.0770	1.0818	5.5722	3.0954	2.6454	3.5423	4.6511	2.1497
H5	5.7764	6.8837	7.1023	1.7590		1.7485	6.3003	1.0862	6.3412	2.5704	3.1961	4.3476	5.5876	2.1433
H6	5.7764	7.1023	6.8837	1.7590	1.7485		6.3003	1.0862	6.3412	2.5704	3.1961	4.3476	5.5876	2.1433
C7	1.0818	1.0862	1.0862	5.0770	6.3003	6.3003		5.5950	2.2138	5.6757	3.6423	2.4911	1.5046	4.8894
C8	5.0770	6.3003	6.3003	1.0818	1.0862	1.0862	5.5950		5.6757	2.2138	2.4911	3.6423	4.8894	1.5046
H9	3.0954	2.5704	2.5704	5.5722	6.3412	6.3412	2.2138	5.6757		4.8816	3.2169	2.0465	1.0790	4.4774
H10	5.5722	6.3412	6.3412	3.0954	2.5704	2.5704	5.6757	2.2138	4.8816		2.0465	3.2169	4.4774	1.0790
C11	3.5423	4.3476	4.3476	2.6454	3.1961	3.1961	3.6423	2.4911	3.2169	2.0465		1.2619	2.5651	1.3031
C12	2.6454	3.1961	3.1961	3.5423	4.3476	4.3476	2.4911	3.6423	2.0465	3.2169	1.2619		1.3031	2.5651
C13	2.1497	2.1433	2.1433	4.6511	5.5876	5.5876	1.5046	4.8894	1.0790	4.4774	2.5651	1.3031		3.8682
C14	4.6511	5.5876	5.5876	2.1497	2.1433	2.1433	4.8894	1.5046	4.4774	1.0790	1.3031	2.5651	3.8682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.456	H1	C7	H3	108.456
H1	C7	C13	111.387	H2	C7	H3	107.200
H2	C7	C13	110.605	H3	C7	C13	110.605
H4	C8	H5	108.456	H4	C8	H6	108.456
H4	C8	C14	111.387	H5	C8	H6	107.200
H5	C8	C14	110.605	H6	C8	C14	110.605
C7	C13	H9	116.975	C7	C13	C12	124.901
C8	C14	H10	116.975	C8	C14	C11	124.901
H9	C13	C12	118.124	H10	C14	C11	118.124
C11	C12	C13	179.883	C12	C11	C14	179.883

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

using model chemistry: HF/6-311G*

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	ESP
1	H	0.229	-0.005	0.077
2	H	0.220	-0.022	0.045
3	H	0.220	-0.022	0.044
4	H	0.229	-0.005	0.077
5	H	0.220	-0.022	0.045
6	H	0.220	-0.022	0.044
7	C	-0.626	0.170	-0.093
8	C	-0.626	0.170	-0.093
9	H	0.230	0.117	0.121
10	H	0.230	0.117	0.121
11	C	0.042	-0.067	-0.115
12	C	0.042	-0.067	-0.115
13	C	-0.314	-0.171	-0.077
14	C	-0.314	-0.171	-0.077

	x	y	z	Total
	0.000	0.000	0.319	0.319
CHELPG
AIM
ESP	0.008	0.000	0.409	0.409

<r²>	261.938
(<r²>)^1/2	16.184

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

using model chemistry: HF/6-311G*

States and conformations

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