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	hartrees
Energy at 0K	-233.408985
Energy at 298.15K	-233.416166
Nuclear repulsion energy	195.856138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3139	25.14
2	A₁	3169	3074	24.15
3	A₁	3157	3063	9.08
4	A₁	3138	3043	1.93
5	A₁	1697	1647	0.00
6	A₁	1630	1581	0.22
7	A₁	1418	1376	0.34
8	A₁	1330	1290	3.86
9	A₁	1277	1238	0.47
10	A₁	1095	1062	0.53
11	A₁	896	870	0.04
12	A₁	393	381	0.04
13	A₁	162	157	0.09
14	A₂	1041	1010	0.00
15	A₂	984	954	0.00
16	A₂	925	897	0.00
17	A₂	734	712	0.00
18	A₂	336	326	0.00
19	A₂	160	155	0.00
20	B₁	1025	994	25.46
21	B₁	928	900	68.55
22	B₁	851	826	1.66
23	B₁	606	588	18.71
24	B₁	106	102	0.17
25	B₂	3236	3139	0.02
26	B₂	3155	3060	0.08
27	B₂	3139	3045	8.33
28	B₂	3134	3040	1.31
29	B₂	1687	1636	11.94
30	B₂	1474	1429	7.65
31	B₂	1375	1334	0.06
32	B₂	1296	1258	1.25
33	B₂	1209	1173	3.14
34	B₂	963	935	4.48
35	B₂	688	667	0.10
36	B₂	351	340	11.79

Atom	y (Å)	z (Å)
C1	0.679	0.760
C2	-0.679	0.760
C3	1.554	-0.400
C4	-1.554	-0.400
C5	2.897	-0.321
C6	-2.897	-0.321
H7	1.186	1.732
H8	-1.186	1.732
H9	1.088	-1.391
H10	-1.088	-1.391
H11	3.410	0.645
H12	-3.410	0.645
H13	3.522	-1.217
H14	-3.522	-1.217

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3578	1.4536	2.5165	2.4680	3.7361	1.0957	2.1025	2.1898	2.7839	2.7336	4.0906	3.4629	4.6428
C2	1.3578		2.5165	1.4536	3.7361	2.4680	2.1025	1.0957	2.7839	2.1898	4.0906	2.7336	4.6428	3.4629
C3	1.4536	2.5165		3.1080	1.3455	4.4519	2.1637	3.4716	1.0946	2.8218	2.1304	5.0731	2.1306	5.1412
C4	2.5165	1.4536	3.1080		4.4519	1.3455	3.4716	2.1637	2.8218	1.0946	5.0731	2.1304	5.1412	2.1306
C5	2.4680	3.7361	1.3455	4.4519		5.7945	2.6730	4.5700	2.1016	4.1265	1.0944	6.3810	1.0918	6.4814
C6	3.7361	2.4680	4.4519	1.3455	5.7945		4.5700	2.6730	4.1265	2.1016	6.3810	1.0944	6.4814	1.0918
H7	1.0957	2.1025	2.1637	3.4716	2.6730	4.5700		2.3713	3.1242	3.8629	2.4755	4.7224	3.7619	5.5548
H8	2.1025	1.0957	3.4716	2.1637	4.5700	2.6730	2.3713		3.8629	3.1242	4.7224	2.4755	5.5548	3.7619
H9	2.1898	2.7839	1.0946	2.8218	2.1016	4.1265	3.1242	3.8629		2.1764	3.0883	4.9377	2.4400	4.6135
H10	2.7839	2.1898	2.8218	1.0946	4.1265	2.1016	3.8629	3.1242	2.1764		4.9377	3.0883	4.6135	2.4400
H11	2.7336	4.0906	2.1304	5.0731	1.0944	6.3810	2.4755	4.7224	3.0883	4.9377		6.8201	1.8655	7.1778
H12	4.0906	2.7336	5.0731	2.1304	6.3810	1.0944	4.7224	2.4755	4.9377	3.0883	6.8201		7.1778	1.8655
H13	3.4629	4.6428	2.1306	5.1412	1.0918	6.4814	3.7619	5.5548	2.4400	4.6135	1.8655	7.1778		7.0440
H14	4.6428	3.4629	5.1412	2.1306	6.4814	1.0918	5.5548	3.7619	4.6135	2.4400	7.1778	1.8655	7.0440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.016	C1	C2	H8	117.548
C1	C3	C5	123.647	C1	C3	H9	117.799
C2	C1	C3	127.016	C2	C1	H7	117.548
C2	C4	C6	123.647	C2	C4	H10	117.799
C3	C1	H7	115.436	C3	C5	H11	121.313
C3	C5	H13	121.537	C4	C2	H8	115.436
C4	C6	H12	121.313	C4	C6	H14	121.537
C5	C3	H9	118.554	C6	C4	H10	118.554
H11	C5	H13	117.151	H12	C6	H14	117.151

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

using model chemistry: B3LYP/cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.022
2	C	0.022
3	C	-0.034
4	C	-0.034
5	C	0.034
6	C	0.034
7	H	-0.027
8	H	-0.027
9	H	-0.020
10	H	-0.020
11	H	0.010
12	H	0.010
13	H	0.014
14	H	0.014

<r²>	235.000
(<r²>)^1/2	15.330

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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