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	hartrees
Energy at 0K	-234.439645
Energy at 298.15K	-234.431030
HF Energy	-234.651786
Nuclear repulsion energy	208.132664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	3022	0.00
2	A_g	3122	3012	0.00
3	A_g	3102	2994	0.00
4	A_g	3013	2908	0.00
5	A_g	1733	1672	0.00
6	A_g	1493	1441	0.00
7	A_g	1412	1363	0.00
8	A_g	1359	1311	0.00
9	A_g	1325	1279	0.00
10	A_g	1197	1156	0.00
11	A_g	1114	1075	0.00
12	A_g	932	899	0.00
13	A_g	435	420	0.00
14	A_g	330	319	0.00
15	A_u	3057	2950	45.43
16	A_u	1478	1426	9.23
17	A_u	1062	1025	0.60
18	A_u	1043	1007	39.86
19	A_u	777	750	3.92
20	A_u	254	245	0.99
21	A_u	170	164	0.04
22	A_u	106	103	1.35
23	B_g	3057	2950	0.00
24	B_g	1478	1426	0.00
25	B_g	1064	1027	0.00
26	B_g	985	951	0.00
27	B_g	872	841	0.00
28	B_g	341	329	0.00
29	B_g	200	193	0.00
30	B_u	3136	3026	95.49
31	B_u	3125	3015	2.80
32	B_u	3102	2994	19.15
33	B_u	3013	2907	89.25
34	B_u	1699	1640	6.93
35	B_u	1488	1436	16.29
36	B_u	1408	1359	10.34
37	B_u	1338	1291	2.50
38	B_u	1267	1222	3.96
39	B_u	1090	1052	1.25
40	B_u	939	906	30.21
41	B_u	542	523	0.02
42	B_u	137	132	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.114	-2.987	0.000
C2	-1.114	2.987	0.000
C3	0.000	0.726	0.000
C4	0.000	-0.726	0.000
C5	-1.100	1.490	0.000
C6	1.100	-1.490	0.000
H7	0.100	-3.399	0.000
H8	-0.100	3.399	0.000
H9	1.641	-3.382	0.878
H10	1.641	-3.382	-0.878
H11	-1.641	3.382	0.878
H12	-1.641	3.382	-0.878
H13	0.978	1.209	0.000
H14	-0.978	-1.209	0.000
H15	-2.074	1.000	0.000
H16	2.074	-1.000	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3756	3.8761	2.5206	4.9940	1.4973	1.0940	6.5000	1.0978	1.0978	6.9941	6.9941	4.1979	2.7451	5.1043	2.2069
C2	6.3756		2.5206	3.8761	1.4973	4.9940	6.5000	1.0940	6.9941	6.9941	1.0978	1.0978	2.7451	4.1979	2.2069	5.1043
C3	3.8761	2.5206		1.4514	1.3392	2.4734	4.1256	2.6748	4.5093	4.5093	3.2431	3.2431	1.0904	2.1674	2.0918	2.6977
C4	2.5206	3.8761	1.4514		2.4734	1.3392	2.6748	4.1256	3.2431	3.2431	4.5093	4.5093	2.1674	1.0904	2.6977	2.0918
C5	4.9940	1.4973	1.3392	2.4734		3.7035	5.0335	2.1549	5.6580	5.6580	2.1549	2.1549	2.0964	2.7012	1.0901	4.0335
C6	1.4973	4.9940	2.4734	1.3392	3.7035		2.1549	5.0335	2.1549	2.1549	5.6580	5.6580	2.7012	2.0964	4.0335	1.0901
H7	1.0940	6.5000	4.1256	2.6748	5.0335	2.1549		6.8003	1.7736	1.7736	7.0551	7.0551	4.6902	2.4408	4.9063	3.1064
H8	6.5000	1.0940	2.6748	4.1256	2.1549	5.0335	6.8003		7.0551	7.0551	1.7736	1.7736	2.4408	4.6902	3.1064	4.9063
H9	1.0978	6.9941	4.5093	3.2431	5.6580	2.1549	1.7736	7.0551		1.7568	7.5173	7.7198	4.7204	3.5141	5.8108	2.5752
H10	1.0978	6.9941	4.5093	3.2431	5.6580	2.1549	1.7736	7.0551	1.7568		7.7198	7.5173	4.7204	3.5141	5.8108	2.5752
H11	6.9941	1.0978	3.2431	4.5093	2.1549	5.6580	7.0551	1.7736	7.5173	7.7198		1.7568	3.5141	4.7204	2.5752	5.8108
H12	6.9941	1.0978	3.2431	4.5093	2.1549	5.6580	7.0551	1.7736	7.7198	7.5173	1.7568		3.5141	4.7204	2.5752	5.8108
H13	4.1979	2.7451	1.0904	2.1674	2.0964	2.7012	4.6902	2.4408	4.7204	4.7204	3.5141	3.5141		3.1091	3.0584	2.4655
H14	2.7451	4.1979	2.1674	1.0904	2.7012	2.0964	2.4408	4.6902	3.5141	3.5141	4.7204	4.7204	3.1091		2.4655	3.0584
H15	5.1043	2.2069	2.0918	2.6977	1.0901	4.0335	4.9063	3.1064	5.8108	5.8108	2.5752	2.5752	3.0584	2.4655		4.6043
H16	2.2069	5.1043	2.6977	2.0918	4.0335	1.0901	3.1064	4.9063	2.5752	2.5752	5.8108	5.8108	2.4655	3.0584	4.6043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.289	C1	C6	H16	115.903
C2	C5	C3	125.289	C2	C5	H15	115.903
C3	C4	C6	124.606	C3	C4	H14	115.981
C3	C5	H15	118.808	C4	C3	C5	124.606
C4	C3	H13	115.981	C4	C6	H16	118.808
C5	C2	H8	111.418	C5	C2	H11	111.213
C5	C2	H12	111.213	C5	C3	H13	119.414
C6	C1	H7	111.418	C6	C1	H9	111.213
C6	C1	H10	111.213	C6	C4	H14	119.414
H7	C1	H9	108.118	H7	C1	H10	108.118
H8	C2	H11	108.118	H8	C2	H12	108.118
H9	C1	H10	106.561	H11	C2	H12	106.561

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,E)-)

using model chemistry: G4

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	-0.427
2	C	-0.427
3	C	-0.041
4	C	-0.041
5	C	-0.053
6	C	-0.053
7	H	0.119
8	H	0.119
9	H	0.125
10	H	0.125
11	H	0.125
12	H	0.125
13	H	0.074
14	H	0.074
15	H	0.079
16	H	0.079

<r²>	290.603
(<r²>)^1/2	17.047

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,E)-)

using model chemistry: G4

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,E)-)