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	hartrees
Energy at 0K	-233.318410
Energy at 298.15K	-233.325555
Nuclear repulsion energy	196.118485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3140	19.54
2	A₁	3183	3071	24.97
3	A₁	3173	3062	4.84
4	A₁	3151	3040	2.30
5	A₁	1709	1649	0.00
6	A₁	1637	1580	0.29
7	A₁	1414	1365	0.42
8	A₁	1325	1278	4.24
9	A₁	1275	1230	0.45
10	A₁	1092	1054	0.93
11	A₁	899	867	0.01
12	A₁	391	377	0.02
13	A₁	159	153	0.08
14	A₂	1037	1001	0.00
15	A₂	979	944	0.00
16	A₂	922	890	0.00
17	A₂	732	707	0.00
18	A₂	332	320	0.00
19	A₂	157	151	0.00
20	B₁	1022	986	30.10
21	B₁	925	892	75.95
22	B₁	847	818	1.93
23	B₁	602	581	22.05
24	B₁	103	99	0.25
25	B₂	3253	3139	0.00
26	B₂	3171	3060	0.18
27	B₂	3154	3043	4.47
28	B₂	3149	3039	3.89
29	B₂	1696	1636	12.60
30	B₂	1470	1419	8.67
31	B₂	1370	1322	0.35
32	B₂	1290	1245	1.03
33	B₂	1210	1168	3.05
34	B₂	962	928	5.01
35	B₂	686	662	0.15
36	B₂	346	334	11.88

Atom	y (Å)	z (Å)
C1	0.678	0.759
C2	-0.678	0.759
C3	1.550	-0.400
C4	-1.550	-0.400
C5	2.892	-0.321
C6	-2.892	-0.321
H7	1.184	1.731
H8	-1.184	1.731
H9	1.085	-1.390
H10	-1.085	-1.390
H11	3.406	0.646
H12	-3.406	0.646
H13	3.517	-1.216
H14	-3.517	-1.216

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3567	1.4503	2.5119	2.4633	3.7303	1.0955	2.1009	2.1876	2.7801	2.7296	4.0855	3.4583	4.6372
C2	1.3567		2.5119	1.4503	3.7303	2.4633	2.1009	1.0955	2.7801	2.1876	4.0855	2.7296	4.6372	3.4583
C3	1.4503	2.5119		3.1006	1.3443	4.4433	2.1617	3.4666	1.0945	2.8152	2.1296	5.0650	2.1295	5.1327
C4	2.5119	1.4503	3.1006		4.4433	1.3443	3.4666	2.1617	2.8152	1.0945	5.0650	2.1296	5.1327	2.1295
C5	2.4633	3.7303	1.3443	4.4433		5.7846	2.6694	4.5638	2.1002	4.1184	1.0943	6.3716	1.0918	6.4716
C6	3.7303	2.4633	4.4433	1.3443	5.7846		4.5638	2.6694	4.1184	2.1002	6.3716	1.0943	6.4716	1.0918
H7	1.0955	2.1009	2.1617	3.4666	2.6694	4.5638		2.3687	3.1227	3.8588	2.4721	4.7165	3.7584	5.5487
H8	2.1009	1.0955	3.4666	2.1617	4.5638	2.6694	2.3687		3.8588	3.1227	4.7165	2.4721	5.5487	3.7584
H9	2.1876	2.7801	1.0945	2.8152	2.1002	4.1184	3.1227	3.8588		2.1696	3.0873	4.9304	2.4385	4.6052
H10	2.7801	2.1876	2.8152	1.0945	4.1184	2.1002	3.8588	3.1227	2.1696		4.9304	3.0873	4.6052	2.4385
H11	2.7296	4.0855	2.1296	5.0650	1.0943	6.3716	2.4721	4.7165	3.0873	4.9304		6.8112	1.8652	7.1687
H12	4.0855	2.7296	5.0650	2.1296	6.3716	1.0943	4.7165	2.4721	4.9304	3.0873	6.8112		7.1687	1.8652
H13	3.4583	4.6372	2.1295	5.1327	1.0918	6.4716	3.7584	5.5487	2.4385	4.6052	1.8652	7.1687		7.0342
H14	4.6372	3.4583	5.1327	2.1295	6.4716	1.0918	5.5487	3.7584	4.6052	2.4385	7.1687	1.8652	7.0342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.959	C1	C2	H8	117.511
C1	C3	C5	123.592	C1	C3	H9	117.872
C2	C1	C3	126.959	C2	C1	H7	117.511
C2	C4	C6	123.592	C2	C4	H10	117.872
C3	C1	H7	115.530	C3	C5	H11	121.341
C3	C5	H13	121.542	C4	C2	H8	115.530
C4	C6	H12	121.341	C4	C6	H14	121.542
C5	C3	H9	118.536	C6	C4	H10	118.536
H11	C5	H13	117.117	H12	C6	H14	117.117

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

using model chemistry: B3PW91/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	-0.011
2	C	-0.011
3	C	-0.069
4	C	-0.069
5	C	-0.017
6	C	-0.017
7	H	0.006
8	H	0.006
9	H	0.013
10	H	0.013
11	H	0.037
12	H	0.037
13	H	0.042
14	H	0.042

<r²>	234.046
(<r²>)^1/2	15.299

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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