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	hartrees
Energy at 0K	-233.350166
Energy at 298.15K	-233.357318
Nuclear repulsion energy	196.635514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3120	21.90
2	A₁	3210	3055	24.53
3	A₁	3198	3044	8.34
4	A₁	3182	3028	2.64
5	A₁	1721	1638	0.00
6	A₁	1647	1567	0.60
7	A₁	1443	1373	0.75
8	A₁	1349	1284	4.65
9	A₁	1295	1232	0.51
10	A₁	1107	1054	1.25
11	A₁	906	862	0.00
12	A₁	394	375	0.01
13	A₁	163	155	0.11
14	A₂	1041	991	0.00
15	A₂	985	938	0.00
16	A₂	938	893	0.00
17	A₂	732	697	0.00
18	A₂	333	317	0.00
19	A₂	147	140	0.00
20	B₁	1029	979	39.90
21	B₁	942	897	118.94
22	B₁	848	808	2.02
23	B₁	604	574	34.80
24	B₁	102	97	0.57
25	B₂	3278	3120	0.04
26	B₂	3197	3043	0.41
27	B₂	3182	3029	8.81
28	B₂	3177	3024	0.39
29	B₂	1705	1623	22.97
30	B₂	1497	1425	9.56
31	B₂	1394	1326	0.00
32	B₂	1311	1247	0.66
33	B₂	1224	1165	3.46
34	B₂	972	925	5.22
35	B₂	690	657	0.19
36	B₂	349	332	12.41

Atom	y (Å)	z (Å)
C1	0.677	0.758
C2	-0.677	0.758
C3	1.547	-0.400
C4	-1.547	-0.400
C5	2.887	-0.320
C6	-2.887	-0.320
H7	1.180	1.723
H8	-1.180	1.723
H9	1.087	-1.385
H10	-1.087	-1.385
H11	3.396	0.640
H12	-3.396	0.640
H13	3.509	-1.207
H14	-3.509	-1.207

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3533	1.4494	2.5076	2.4589	3.7228	1.0880	2.0923	2.1824	2.7757	2.7215	4.0739	3.4474	4.6239
C2	1.3533		2.5076	1.4494	3.7228	2.4589	2.0923	1.0880	2.7757	2.1824	4.0739	2.7215	4.6239	3.4474
C3	1.4494	2.5076		3.0941	1.3420	4.4344	2.1548	3.4564	1.0868	2.8119	2.1212	5.0509	2.1210	5.1197
C4	2.5076	1.4494	3.0941		4.4344	1.3420	3.4564	2.1548	2.8119	1.0868	5.0509	2.1212	5.1197	2.1210
C5	2.4589	3.7228	1.3420	4.4344		5.7732	2.6616	4.5509	2.0914	4.1138	1.0862	6.3550	1.0838	6.4565
C6	3.7228	2.4589	4.4344	1.3420	5.7732		4.5509	2.6616	4.1138	2.0914	6.3550	1.0862	6.4565	1.0838
H7	1.0880	2.0923	2.1548	3.4564	2.6616	4.5509		2.3604	3.1093	3.8469	2.4659	4.7022	3.7427	5.5291
H8	2.0923	1.0880	3.4564	2.1548	4.5509	2.6616	2.3604		3.8469	3.1093	4.7022	2.4659	5.5291	3.7427
H9	2.1824	2.7757	1.0868	2.8119	2.0914	4.1138	3.1093	3.8469		2.1737	3.0709	4.9185	2.4283	4.5990
H10	2.7757	2.1824	2.8119	1.0868	4.1138	2.0914	3.8469	3.1093	2.1737		4.9185	3.0709	4.5990	2.4283
H11	2.7215	4.0739	2.1212	5.0509	1.0862	6.3550	2.4659	4.7022	3.0709	4.9185		6.7911	1.8506	7.1470
H12	4.0739	2.7215	5.0509	2.1212	6.3550	1.0862	4.7022	2.4659	4.9185	3.0709	6.7911		7.1470	1.8506
H13	3.4474	4.6239	2.1210	5.1197	1.0838	6.4565	3.7427	5.5291	2.4283	4.5990	1.8506	7.1470		7.0173
H14	4.6239	3.4474	5.1197	2.1210	6.4565	1.0838	5.5291	3.7427	4.5990	2.4283	7.1470	1.8506	7.0173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.908	C1	C2	H8	117.570
C1	C3	C5	123.456	C1	C3	H9	118.039
C2	C1	C3	126.908	C2	C1	H7	117.570
C2	C4	C6	123.456	C2	C4	H10	118.039
C3	C1	H7	115.523	C3	C5	H11	121.394
C3	C5	H13	121.576	C4	C2	H8	115.523
C4	C6	H12	121.394	C4	C6	H14	121.576
C5	C3	H9	118.504	C6	C4	H10	118.504
H11	C5	H13	117.030	H12	C6	H14	117.030

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.219
2	C	-0.219
3	C	0.086
4	C	0.086
5	C	-0.484
6	C	-0.484
7	H	0.153
8	H	0.153
9	H	0.145
10	H	0.145
11	H	0.158
12	H	0.158
13	H	0.162
14	H	0.162

<r²>	233.449
(<r²>)^1/2	15.279

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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