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	hartrees
Energy at 0K	-230.515837
Energy at 298.15K	-230.523455
Nuclear repulsion energy	197.915666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3400	3069	40.27
2	A₁	3363	3036	8.13
3	A₁	3337	3012	15.25
4	A₁	3317	2994	1.12
5	A₁	1873	1690	0.01
6	A₁	1784	1610	0.00
7	A₁	1599	1443	0.37
8	A₁	1502	1356	1.69
9	A₁	1430	1291	0.60
10	A₁	1220	1101	1.11
11	A₁	939	847	0.03
12	A₁	440	397	0.00
13	A₁	189	170	0.02
14	A₂	1180	1065	0.00
15	A₂	1156	1044	0.00
16	A₂	1100	993	0.00
17	A₂	820	740	0.00
18	A₂	375	338	0.00
19	A₂	141	127	0.00
20	B₁	1166	1052	5.27
21	B₁	1111	1003	188.03
22	B₁	948	856	8.00
23	B₁	666	601	47.53
24	B₁	99	90	0.14
25	B₂	3398	3067	1.64
26	B₂	3344	3018	0.84
27	B₂	3318	2995	12.25
28	B₂	3311	2988	2.38
29	B₂	1840	1660	11.50
30	B₂	1641	1481	11.62
31	B₂	1548	1397	1.61
32	B₂	1460	1318	1.96
33	B₂	1313	1185	2.68
34	B₂	1045	944	6.11
35	B₂	756	682	0.76
36	B₂	395	356	12.79

Atom	y (Å)	z (Å)
C1	0.664	0.764
C2	-0.664	0.764
C3	1.544	-0.406
C4	-1.544	-0.406
C5	2.863	-0.320
C6	-2.863	-0.320
H7	1.170	1.713
H8	-1.170	1.713
H9	1.084	-1.376
H10	-1.084	-1.376
H11	3.369	0.628
H12	-3.369	0.628
H13	3.486	-1.193
H14	-3.486	-1.193

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3289	1.4644	2.4995	2.4516	3.6905	1.0753	2.0656	2.1812	2.7638	2.7079	4.0356	3.4341	4.5889
C2	1.3289		2.4995	1.4644	3.6905	2.4516	2.0656	1.0753	2.7638	2.1812	4.0356	2.7079	4.5889	3.4341
C3	1.4644	2.4995		3.0877	1.3221	4.4078	2.1525	3.4439	1.0731	2.8010	2.0978	5.0205	2.0954	5.0910
C4	2.4995	1.4644	3.0877		4.4078	1.3221	3.4439	2.1525	2.8010	1.0731	5.0205	2.0978	5.0910	2.0954
C5	2.4516	3.6905	1.3221	4.4078		5.7262	2.6458	4.5169	2.0689	4.0859	1.0744	6.3037	1.0724	6.4089
C6	3.6905	2.4516	4.4078	1.3221	5.7262		4.5169	2.6458	4.0859	2.0689	6.3037	1.0744	6.4089	1.0724
H7	1.0753	2.0656	2.1525	3.4439	2.6458	4.5169		2.3405	3.0906	3.8244	2.4520	4.6672	3.7162	5.4889
H8	2.0656	1.0753	3.4439	2.1525	4.5169	2.6458	2.3405		3.8244	3.0906	4.6672	2.4520	5.4889	3.7162
H9	2.1812	2.7638	1.0731	2.8010	2.0689	4.0859	3.0906	3.8244		2.1680	3.0391	4.8830	2.4090	4.5737
H10	2.7638	2.1812	2.8010	1.0731	4.0859	2.0689	3.8244	3.0906	2.1680		4.8830	3.0391	4.5737	2.4090
H11	2.7079	4.0356	2.0978	5.0205	1.0744	6.3037	2.4520	4.6672	3.0391	4.8830		6.7378	1.8246	7.0927
H12	4.0356	2.7079	5.0205	2.0978	6.3037	1.0744	4.6672	2.4520	4.8830	3.0391	6.7378		7.0927	1.8246
H13	3.4341	4.5889	2.0954	5.0910	1.0724	6.4089	3.7162	5.4889	2.4090	4.5737	1.8246	7.0927		6.9721
H14	4.5889	3.4341	5.0910	2.0954	6.4089	1.0724	5.4889	3.7162	4.5737	2.4090	7.0927	1.8246	6.9721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.910	C1	C2	H8	118.059
C1	C3	C5	123.161	C1	C3	H9	117.714
C2	C1	C3	126.910	C2	C1	H7	118.059
C2	C4	C6	123.161	C2	C4	H10	117.714
C3	C1	H7	115.031	C3	C5	H11	121.834
C3	C5	H13	121.764	C4	C2	H8	115.031
C4	C6	H12	121.834	C4	C6	H14	121.764
C5	C3	H9	119.124	C6	C4	H10	119.124
H11	C5	H13	116.402	H12	C6	H14	116.402

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

using model chemistry: HF/3-21G*

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	-0.230	-0.179
2	C	-0.230	-0.179
3	C	-0.259	0.045
4	C	-0.259	0.045
5	C	-0.406	-0.498
6	C	-0.406	-0.498
7	H	0.231	0.134
8	H	0.231	0.134
9	H	0.234	0.108
10	H	0.234	0.108
11	H	0.212	0.208
12	H	0.212	0.208
13	H	0.218	0.183
14	H	0.218	0.183

<r²>	230.696
(<r²>)^1/2	15.189

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

using model chemistry: HF/3-21G*

States and conformations

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