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	hartrees
Energy at 0K	-232.053921
Energy at 298.15K	-232.061174
Nuclear repulsion energy	194.140686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3125	0.00
2	A_g	3186	3041	0.00
3	A_g	3180	3036	0.00
4	A_g	3170	3026	0.00
5	A_g	1715	1637	0.00
6	A_g	1668	1592	0.00
7	A_g	1490	1422	0.00
8	A_g	1382	1320	0.00
9	A_g	1355	1293	0.00
10	A_g	1250	1193	0.00
11	A_g	978	933	0.00
12	A_g	460	439	0.00
13	A_g	364	348	0.00
14	A_u	1076	1027	88.45
15	A_u	993	948	52.38
16	A_u	961	917	82.47
17	A_u	724	691	16.74
18	A_u	255	243	2.60
19	A_u	100	95	0.57
20	B_g	1048	1000	0.00
21	B_g	972	928	0.00
22	B_g	926	884	0.00
23	B_g	622	594	0.00
24	B_g	221	211	0.00
25	B_u	3273	3125	21.47
26	B_u	3189	3045	31.70
27	B_u	3184	3039	12.73
28	B_u	3171	3027	0.81
29	B_u	1712	1634	15.37
30	B_u	1519	1450	5.78
31	B_u	1373	1310	3.63
32	B_u	1337	1276	0.59
33	B_u	1181	1128	10.77
34	B_u	1008	962	4.30
35	B_u	568	542	4.48
36	B_u	152	146	1.55

Atom	x (Å)	y (Å)
C1	0.000	0.674
C2	0.000	-0.674
C3	1.203	1.483
C4	-1.203	-1.483
C5	1.206	2.822
C6	-1.206	-2.822
H7	0.949	-1.207
H8	-0.949	1.207
H9	2.148	0.944
H10	-2.148	-0.944
H11	2.128	3.391
H12	-2.128	-3.391
H13	-0.280	-3.390
H14	0.280	3.390

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3477	1.4499	2.4699	2.4637	3.6983	2.1065	1.0884	2.1648	2.6889	3.4512	4.5881	4.0734	2.7305
C2	1.3477		2.4699	1.4499	3.6983	2.4637	1.0884	2.1065	2.6889	2.1648	4.5881	3.4512	2.7305	4.0734
C3	1.4499	2.4699		3.8195	1.3392	4.9336	2.7019	2.1697	1.0880	4.1374	2.1201	5.9036	5.0939	2.1182
C4	2.4699	1.4499	3.8195		4.9336	1.3392	2.1697	2.7019	4.1374	1.0880	5.9036	2.1201	2.1182	5.0939
C5	2.4637	3.6983	1.3392	4.9336		6.1383	4.0373	2.6932	2.1016	5.0429	1.0834	7.0512	6.3875	1.0855
C6	3.6983	2.4637	4.9336	1.3392	6.1383		2.6932	4.0373	5.0429	2.1016	7.0512	1.0834	1.0855	6.3875
H7	2.1065	1.0884	2.7019	2.1697	4.0373	2.6932		3.0705	2.4621	3.1081	4.7464	3.7734	2.5055	4.6450
H8	1.0884	2.1065	2.1697	2.7019	2.6932	4.0373	3.0705		3.1081	2.4621	3.7734	4.7464	4.6450	2.5055
H9	2.1648	2.6889	1.0880	4.1374	2.1016	5.0429	2.4621	3.1081		4.6921	2.4473	6.0887	4.9676	3.0775
H10	2.6889	2.1648	4.1374	1.0880	5.0429	2.1016	3.1081	2.4621	4.6921		6.0887	2.4473	3.0775	4.9676
H11	3.4512	4.5881	2.1201	5.9036	1.0834	7.0512	4.7464	3.7734	2.4473	6.0887		8.0067	7.1958	1.8476
H12	4.5881	3.4512	5.9036	2.1201	7.0512	1.0834	3.7734	4.7464	6.0887	2.4473	8.0067		1.8476	7.1958
H13	4.0734	2.7305	5.0939	2.1182	6.3875	1.0855	2.5055	4.6450	4.9676	3.0775	7.1958	1.8476		6.8029
H14	2.7305	4.0734	2.1182	5.0939	1.0855	6.3875	4.6450	2.5055	3.0775	4.9676	1.8476	7.1958	6.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.932	C1	C2	H7	119.314
C1	C3	C5	124.049	C1	C3	H9	116.345
C2	C1	C3	123.932	C2	C1	H8	119.314
C2	C4	C6	124.049	C2	C4	H10	116.345
C3	C1	H8	116.755	C3	C5	H11	121.771
C3	C5	H14	121.403	C4	C2	H7	116.755
C4	C6	H12	121.771	C4	C6	H13	121.403
C5	C3	H9	119.606	C6	C4	H10	119.606
H11	C5	H14	116.826	H12	C6	H13	116.826

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

using model chemistry: mPW1PW91/3-21G

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	-0.216
2	C	-0.216
3	C	-0.225
4	C	-0.225
5	C	-0.424
6	C	-0.424
7	H	0.216
8	H	0.216
9	H	0.220
10	H	0.220
11	H	0.217
12	H	0.217
13	H	0.212
14	H	0.212

<r²>	255.501
(<r²>)^1/2	15.984

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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