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	hartrees
Energy at 0K	-233.261629
Energy at 298.15K	-233.268785
Nuclear repulsion energy	197.010625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3115	28.16
2	A₁	3216	3053	23.61
3	A₁	3201	3039	15.00
4	A₁	3190	3028	2.34
5	A₁	1742	1654	0.01
6	A₁	1668	1584	0.09
7	A₁	1458	1384	0.41
8	A₁	1373	1304	3.18
9	A₁	1306	1240	0.65
10	A₁	1115	1059	0.83
11	A₁	910	863	0.00
12	A₁	394	374	0.04
13	A₁	175	166	0.08
14	A₂	1049	996	0.00
15	A₂	988	938	0.00
16	A₂	935	887	0.00
17	A₂	738	701	0.00
18	A₂	331	315	0.00
19	A₂	153	145	0.00
20	B₁	1036	983	31.18
21	B₁	937	890	91.83
22	B₁	854	810	2.31
23	B₁	607	577	23.35
24	B₁	103	98	0.21
25	B₂	3281	3115	0.15
26	B₂	3199	3036	1.69
27	B₂	3189	3027	10.56
28	B₂	3179	3018	0.01
29	B₂	1727	1639	9.35
30	B₂	1510	1433	7.96
31	B₂	1406	1335	0.01
32	B₂	1316	1249	1.76
33	B₂	1230	1167	2.54
34	B₂	975	926	4.59
35	B₂	688	653	0.24
36	B₂	347	329	11.34

Atom	y (Å)	z (Å)
C1	0.675	0.754
C2	-0.675	0.754
C3	1.546	-0.402
C4	-1.546	-0.402
C5	2.881	-0.315
C6	-2.881	-0.315
H7	1.180	1.717
H8	-1.180	1.717
H9	1.088	-1.386
H10	-1.088	-1.386
H11	3.386	0.646
H12	-3.386	0.646
H13	3.511	-1.197
H14	-3.511	-1.197

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3491	1.4475	2.5034	2.4519	3.7129	1.0874	2.0894	2.1798	2.7724	2.7132	4.0616	3.4423	4.6175
C2	1.3491		2.5034	1.4475	3.7129	2.4519	2.0894	1.0874	2.7724	2.1798	4.0616	2.7132	4.6175	3.4423
C3	1.4475	2.5034		3.0924	1.3376	4.4280	2.1501	3.4524	1.0861	2.8119	2.1169	5.0418	2.1193	5.1189
C4	2.5034	1.4475	3.0924		4.4280	1.3376	3.4524	2.1501	2.8119	1.0861	5.0418	2.1169	5.1189	2.1193
C5	2.4519	3.7129	1.3376	4.4280		5.7620	2.6504	4.5408	2.0887	4.1107	1.0858	6.3399	1.0835	6.4520
C6	3.7129	2.4519	4.4280	1.3376	5.7620		4.5408	2.6504	4.1107	2.0887	6.3399	1.0858	6.4520	1.0835
H7	1.0874	2.0894	2.1501	3.4524	2.6504	4.5408		2.3594	3.1046	3.8433	2.4521	4.6892	3.7316	5.5218
H8	2.0894	1.0874	3.4524	2.1501	4.5408	2.6504	2.3594		3.8433	3.1046	4.6892	2.4521	5.5218	3.7316
H9	2.1798	2.7724	1.0861	2.8119	2.0887	4.1107	3.1046	3.8433		2.1755	3.0677	4.9133	2.4301	4.6021
H10	2.7724	2.1798	2.8119	1.0861	4.1107	2.0887	3.8433	3.1046	2.1755		4.9133	3.0677	4.6021	2.4301
H11	2.7132	4.0616	2.1169	5.0418	1.0858	6.3399	2.4521	4.6892	3.0677	4.9133		6.7712	1.8475	7.1382
H12	4.0616	2.7132	5.0418	2.1169	6.3399	1.0858	4.6892	2.4521	4.9133	3.0677	6.7712		7.1382	1.8475
H13	3.4423	4.6175	2.1193	5.1189	1.0835	6.4520	3.7316	5.5218	2.4301	4.6021	1.8475	7.1382		7.0210
H14	4.6175	3.4423	5.1189	2.1193	6.4520	1.0835	5.5218	3.7316	4.6021	2.4301	7.1382	1.8475	7.0210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.025	C1	C2	H8	117.680
C1	C3	C5	123.325	C1	C3	H9	118.008
C2	C1	C3	127.025	C2	C1	H7	117.680
C2	C4	C6	123.325	C2	C4	H10	118.008
C3	C1	H7	115.295	C3	C5	H11	121.393
C3	C5	H13	121.821	C4	C2	H8	115.295
C4	C6	H12	121.393	C4	C6	H14	121.821
C5	C3	H9	118.667	C6	C4	H10	118.667
H11	C5	H13	116.786	H12	C6	H14	116.786

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

using model chemistry: B1B95/6-31G*

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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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	-0.165
2	C	-0.165
3	C	-0.085
4	C	-0.085
5	C	-0.383
6	C	-0.383
7	H	0.152
8	H	0.152
9	H	0.155
10	H	0.155
11	H	0.161
12	H	0.161
13	H	0.164
14	H	0.164

<r²>	232.026
(<r²>)^1/2	15.232

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

using model chemistry: B1B95/6-31G*

States and conformations

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