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	hartrees
Energy at 0K	-233.301979
Energy at 298.15K	-233.309099
Nuclear repulsion energy	196.445655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3120	28.90
2	A₁	3192	3053	29.52
3	A₁	3181	3043	11.95
4	A₁	3171	3034	1.93
5	A₁	1719	1644	0.01
6	A₁	1649	1578	0.09
7	A₁	1451	1388	0.39
8	A₁	1355	1296	3.65
9	A₁	1300	1244	0.39
10	A₁	1110	1062	1.06
11	A₁	905	866	0.00
12	A₁	392	375	0.02
13	A₁	163	156	0.10
14	A₂	1043	998	0.00
15	A₂	979	937	0.00
16	A₂	924	884	0.00
17	A₂	733	701	0.00
18	A₂	330	316	0.00
19	A₂	154	148	0.00
20	B₁	1030	985	33.32
21	B₁	927	886	96.46
22	B₁	849	812	2.22
23	B₁	604	578	23.62
24	B₁	103	99	0.23
25	B₂	3261	3119	0.17
26	B₂	3180	3042	1.56
27	B₂	3170	3033	12.72
28	B₂	3159	3023	0.04
29	B₂	1708	1634	10.38
30	B₂	1506	1440	7.64
31	B₂	1401	1341	0.00
32	B₂	1316	1259	1.21
33	B₂	1227	1174	3.07
34	B₂	973	931	4.80
35	B₂	688	659	0.16
36	B₂	347	332	11.56

Atom	y (Å)	z (Å)
C1	0.677	0.756
C2	-0.677	0.756
C3	1.551	-0.401
C4	-1.551	-0.401
C5	2.891	-0.318
C6	-2.891	-0.318
H7	1.181	1.722
H8	-1.181	1.722
H9	1.091	-1.387
H10	-1.091	-1.387
H11	3.401	0.644
H12	-3.401	0.644
H13	3.519	-1.204
H14	-3.519	-1.204

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3545	1.4494	2.5104	2.4600	3.7259	1.0900	2.0949	2.1826	2.7781	2.7259	4.0796	3.4514	4.6308
C2	1.3545		2.5104	1.4494	3.7259	2.4600	2.0949	1.0900	2.7781	2.1826	4.0796	2.7259	4.6308	3.4514
C3	1.4494	2.5104		3.1019	1.3424	4.4424	2.1546	3.4601	1.0888	2.8198	2.1244	5.0607	2.1252	5.1327
C4	2.5104	1.4494	3.1019		4.4424	1.3424	3.4601	2.1546	2.8198	1.0888	5.0607	2.1244	5.1327	2.1252
C5	2.4600	3.7259	1.3424	4.4424		5.7814	2.6611	4.5544	2.0941	4.1225	1.0883	6.3646	1.0860	6.4702
C6	3.7259	2.4600	4.4424	1.3424	5.7814		4.5544	2.6611	4.1225	2.0941	6.3646	1.0883	6.4702	1.0860
H7	1.0900	2.0949	2.1546	3.4601	2.6611	4.5544		2.3630	3.1107	3.8511	2.4675	4.7075	3.7446	5.5363
H8	2.0949	1.0900	3.4601	2.1546	4.5544	2.6611	2.3630		3.8511	3.1107	4.7075	2.4675	5.5363	3.7446
H9	2.1826	2.7781	1.0888	2.8198	2.0941	4.1225	3.1107	3.8511		2.1811	3.0762	4.9293	2.4349	4.6127
H10	2.7781	2.1826	2.8198	1.0888	4.1225	2.0941	3.8511	3.1107	2.1811		4.9293	3.0762	4.6127	2.4349
H11	2.7259	4.0796	2.1244	5.0607	1.0883	6.3646	2.4675	4.7075	3.0762	4.9293		6.8017	1.8512	7.1618
H12	4.0796	2.7259	5.0607	2.1244	6.3646	1.0883	4.7075	2.4675	4.9293	3.0762	6.8017		7.1618	1.8512
H13	3.4514	4.6308	2.1252	5.1327	1.0860	6.4702	3.7446	5.5363	2.4349	4.6127	1.8512	7.1618		7.0371
H14	4.6308	3.4514	5.1327	2.1252	6.4702	1.0860	5.5363	3.7446	4.6127	2.4349	7.1618	1.8512	7.0371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.072	C1	C2	H8	117.556
C1	C3	C5	123.521	C1	C3	H9	117.914
C2	C1	C3	127.072	C2	C1	H7	117.556
C2	C4	C6	123.521	C2	C4	H10	117.914
C3	C1	H7	115.371	C3	C5	H11	121.505
C3	C5	H13	121.766	C4	C2	H8	115.371
C4	C6	H12	121.505	C4	C6	H14	121.766
C5	C3	H9	118.566	C6	C4	H10	118.566
H11	C5	H13	116.729	H12	C6	H14	116.729

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.170	-0.174
2	C	-0.170	-0.174
3	C	-0.086	0.007
4	C	-0.086	0.007
5	C	-0.400	-0.457
6	C	-0.400	-0.457
7	H	0.158	0.139
8	H	0.158	0.139
9	H	0.160	0.118
10	H	0.160	0.118
11	H	0.168	0.189
12	H	0.168	0.189
13	H	0.170	0.177
14	H	0.170	0.177

<r²>	233.361
(<r²>)^1/2	15.276

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

using model chemistry: B3PW91/6-31G*

States and conformations

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