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	hartrees
Energy at 0K	-231.983355
Energy at 298.15K	-231.990613
Nuclear repulsion energy	197.060841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3122	25.19
2	A₁	3206	3067	18.48
3	A₁	3189	3051	6.34
4	A₁	3173	3036	1.87
5	A₁	1706	1632	0.01
6	A₁	1650	1579	0.01
7	A₁	1484	1419	0.29
8	A₁	1389	1329	3.57
9	A₁	1326	1269	0.86
10	A₁	1133	1084	2.18
11	A₁	903	864	0.10
12	A₁	408	390	0.00
13	A₁	170	163	0.02
14	A₂	1056	1010	0.00
15	A₂	1010	966	0.00
16	A₂	960	918	0.00
17	A₂	745	713	0.00
18	A₂	332	318	0.00
19	A₂	152	145	0.00
20	B₁	1046	1001	38.21
21	B₁	966	924	139.86
22	B₁	857	820	3.10
23	B₁	608	582	40.13
24	B₁	104	100	0.37
25	B₂	3263	3121	0.21
26	B₂	3188	3050	0.47
27	B₂	3173	3036	6.07
28	B₂	3167	3030	0.19
29	B₂	1699	1626	8.88
30	B₂	1525	1459	9.73
31	B₂	1433	1371	0.09
32	B₂	1347	1289	0.37
33	B₂	1235	1181	3.48
34	B₂	988	946	5.37
35	B₂	710	679	0.33
36	B₂	358	343	9.81

Atom	y (Å)	z (Å)
C1	0.675	0.765
C2	-0.675	0.765
C3	1.537	-0.402
C4	-1.537	-0.402
C5	2.873	-0.325
C6	-2.873	-0.325
H7	1.188	1.723
H8	-1.188	1.723
H9	1.065	-1.379
H10	-1.065	-1.379
H11	3.383	0.634
H12	-3.383	0.634
H13	3.498	-1.209
H14	-3.498	-1.209

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3494	1.4513	2.5010	2.4539	3.7116	1.0869	2.0945	2.1798	2.7617	2.7114	4.0597	3.4450	4.6159
C2	1.3494		2.5010	1.4513	3.7116	2.4539	2.0945	1.0869	2.7617	2.1798	4.0597	2.7114	4.6159	3.4450
C3	1.4513	2.5010		3.0747	1.3383	4.4114	2.1537	3.4559	1.0854	2.7803	2.1164	5.0281	2.1201	5.0993
C4	2.5010	1.4513	3.0747		4.4114	1.3383	3.4559	2.1537	2.7803	1.0854	5.0281	2.1164	5.0993	2.1201
C5	2.4539	3.7116	1.3383	4.4114		5.7467	2.6522	4.5483	2.0931	4.0776	1.0854	6.3292	1.0830	6.4321
C6	3.7116	2.4539	4.4114	1.3383	5.7467		4.5483	2.6522	4.0776	2.0931	6.3292	1.0854	6.4321	1.0830
H7	1.0869	2.0945	2.1537	3.4559	2.6522	4.5483		2.3757	3.1051	3.8346	2.4505	4.6988	3.7331	5.5276
H8	2.0945	1.0869	3.4559	2.1537	4.5483	2.6522	2.3757		3.8346	3.1051	4.6988	2.4505	5.5276	3.7331
H9	2.1798	2.7617	1.0854	2.7803	2.0931	4.0776	3.1051	3.8346		2.1309	3.0698	4.8827	2.4381	4.5662
H10	2.7617	2.1798	2.7803	1.0854	4.0776	2.0931	3.8346	3.1051	2.1309		4.8827	3.0698	4.5662	2.4381
H11	2.7114	4.0597	2.1164	5.0281	1.0854	6.3292	2.4505	4.6988	3.0698	4.8827		6.7658	1.8469	7.1231
H12	4.0597	2.7114	5.0281	2.1164	6.3292	1.0854	4.6988	2.4505	4.8827	3.0698	6.7658		7.1231	1.8469
H13	3.4450	4.6159	2.1201	5.0993	1.0830	6.4321	3.7331	5.5276	2.4381	4.5662	1.8469	7.1231		6.9952
H14	4.6159	3.4450	5.0993	2.1201	6.4321	1.0830	5.5276	3.7331	4.5662	2.4381	7.1231	1.8469	6.9952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.470	C1	C2	H8	118.173
C1	C3	C5	123.154	C1	C3	H9	117.761
C2	C1	C3	126.470	C2	C1	H7	118.173
C2	C4	C6	123.154	C2	C4	H10	117.761
C3	C1	H7	115.356	C3	C5	H11	121.314
C3	C5	H13	121.884	C4	C2	H8	115.356
C4	C6	H12	121.314	C4	C6	H14	121.884
C5	C3	H9	119.085	C6	C4	H10	119.085
H11	C5	H13	116.802	H12	C6	H14	116.802

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

using model chemistry: B1B95/3-21G

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	-0.209
2	C	-0.209
3	C	-0.226
4	C	-0.226
5	C	-0.398
6	C	-0.398
7	H	0.209
8	H	0.209
9	H	0.212
10	H	0.212
11	H	0.203
12	H	0.203
13	H	0.209
14	H	0.209

<r²>	231.335
(<r²>)^1/2	15.210

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

using model chemistry: B1B95/3-21G

States and conformations

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