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	hartrees
Energy at 0K	-233.489570
Energy at 298.15K	-233.496798
HF Energy	-233.489570
Nuclear repulsion energy	197.068620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3117	21.90
2	A₁	3161	3058	16.81
3	A₁	3146	3044	10.18
4	A₁	3134	3032	1.40
5	A₁	1684	1629	0.05
6	A₁	1621	1568	0.57
7	A₁	1440	1394	0.65
8	A₁	1348	1304	4.18
9	A₁	1286	1244	0.40
10	A₁	1105	1069	0.18
11	A₁	896	867	0.24
12	A₁	396	384	0.03
13	A₁	167	162	0.14
14	A₂	1042	1008	0.00
15	A₂	987	955	0.00
16	A₂	940	910	0.00
17	A₂	734	710	0.00
18	A₂	337	326	0.00
19	A₂	157	152	0.00
20	B₁	1030	997	31.79
21	B₁	945	914	93.65
22	B₁	852	824	1.42
23	B₁	608	588	28.35
24	B₁	106	103	0.42
25	B₂	3221	3117	0.01
26	B₂	3147	3045	0.04
27	B₂	3135	3033	10.87
28	B₂	3125	3024	0.00
29	B₂	1675	1621	23.13
30	B₂	1493	1444	7.61
31	B₂	1395	1350	0.05
32	B₂	1314	1271	0.31
33	B₂	1217	1177	3.29
34	B₂	969	937	4.30
35	B₂	691	668	0.04
36	B₂	354	343	12.17

Atom	y (Å)	z (Å)
C1	0.673	0.758
C2	-0.673	0.758
C3	1.548	-0.402
C4	-1.548	-0.402
C5	2.881	-0.319
C6	-2.881	-0.319
H7	1.182	1.717
H8	-1.182	1.717
H9	1.085	-1.381
H10	-1.085	-1.381
H11	3.391	0.637
H12	-3.391	0.637
H13	3.505	-1.202
H14	-3.505	-1.202

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3458	1.4533	2.5058	2.4569	3.7137	1.0849	2.0875	2.1788	2.7689	2.7205	4.0654	3.4444	4.6150
C2	1.3458		2.5058	1.4533	3.7137	2.4569	2.0875	1.0849	2.7689	2.1788	4.0654	2.7205	4.6150	3.4444
C3	1.4533	2.5058		3.0962	1.3356	4.4300	2.1500	3.4554	1.0834	2.8091	2.1154	5.0470	2.1142	5.1162
C4	2.5058	1.4533	3.0962		4.4300	1.3356	3.4554	2.1500	2.8091	1.0834	5.0470	2.1154	5.1162	2.1142
C5	2.4569	3.7137	1.3356	4.4300		5.7623	2.6517	4.5441	2.0870	4.1057	1.0833	6.3443	1.0812	6.4471
C6	3.7137	2.4569	4.4300	1.3356	5.7623		4.5441	2.6517	4.1057	2.0870	6.3443	1.0833	6.4471	1.0812
H7	1.0849	2.0875	2.1500	3.4554	2.6517	4.5441		2.3632	3.0993	3.8383	2.4588	4.6980	3.7304	5.5211
H8	2.0875	1.0849	3.4554	2.1500	4.5441	2.6517	2.3632		3.8383	3.0993	4.6980	2.4588	5.5211	3.7304
H9	2.1788	2.7689	1.0834	2.8091	2.0870	4.1057	3.0993	3.8383		2.1695	3.0645	4.9095	2.4271	4.5935
H10	2.7689	2.1788	2.8091	1.0834	4.1057	2.0870	3.8383	3.0993	2.1695		4.9095	3.0645	4.5935	2.4271
H11	2.7205	4.0654	2.1154	5.0470	1.0833	6.3443	2.4588	4.6980	3.0645	4.9095		6.7815	1.8424	7.1369
H12	4.0654	2.7205	5.0470	2.1154	6.3443	1.0833	4.6980	2.4588	4.9095	3.0645	6.7815		7.1369	1.8424
H13	3.4444	4.6150	2.1142	5.1162	1.0812	6.4471	3.7304	5.5211	2.4271	4.5935	1.8424	7.1369		7.0104
H14	4.6150	3.4444	5.1162	2.1142	6.4471	1.0812	5.5211	3.7304	4.5935	2.4271	7.1369	1.8424	7.0104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.028	C1	C2	H8	117.961
C1	C3	C5	123.460	C1	C3	H9	117.648
C2	C1	C3	127.028	C2	C1	H7	117.961
C2	C4	C6	123.460	C2	C4	H10	117.648
C3	C1	H7	115.011	C3	C5	H11	121.629
C3	C5	H13	121.686	C4	C2	H8	115.011
C4	C6	H12	121.629	C4	C6	H14	121.686
C5	C3	H9	118.892	C6	C4	H10	118.892
H11	C5	H13	116.685	H12	C6	H14	116.685

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.036
2	C	0.036
3	C	0.211
4	C	0.211
5	C	-1.128
6	C	-1.128
7	H	0.173
8	H	0.173
9	H	0.236
10	H	0.236
11	H	0.210
12	H	0.210
13	H	0.262
14	H	0.262

<r²>	233.037
(<r²>)^1/2	15.266

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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