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	hartrees
Energy at 0K	-234.312423
Energy at 298.15K	-234.321728
Nuclear repulsion energy	207.289373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3068	3037	0.00
2	A_g	3053	3022	0.00
3	A_g	3049	3017	0.00
4	A_g	2953	2922	0.00
5	A_g	1677	1659	0.00
6	A_g	1443	1428	0.00
7	A_g	1359	1345	0.00
8	A_g	1309	1296	0.00
9	A_g	1279	1266	0.00
10	A_g	1174	1162	0.00
11	A_g	1101	1090	0.00
12	A_g	905	895	0.00
13	A_g	426	421	0.00
14	A_g	323	319	0.00
15	A_u	3003	2972	35.16
16	A_u	1425	1410	10.36
17	A_u	1016	1005	0.00
18	A_u	1008	998	39.76
19	A_u	747	739	5.03
20	A_u	255	253	1.14
21	A_u	168	167	0.00
22	A_u	106	105	1.64
23	B_g	3003	2972	0.00
24	B_g	1426	1411	0.00
25	B_g	1019	1008	0.00
26	B_g	945	935	0.00
27	B_g	835	826	0.00
28	B_g	332	328	0.00
29	B_g	200	198	0.00
30	B_u	3070	3039	96.80
31	B_u	3059	3028	5.28
32	B_u	3048	3017	8.41
33	B_u	2952	2922	85.03
34	B_u	1648	1631	8.60
35	B_u	1437	1422	20.28
36	B_u	1354	1340	6.97
37	B_u	1290	1277	2.57
38	B_u	1218	1206	3.87
39	B_u	1065	1054	0.45
40	B_u	918	909	39.96
41	B_u	525	520	0.02
42	B_u	134	133	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.321	-3.179	0.000
C2	0.321	3.179	0.000
C3	0.321	0.650	0.000
C4	-0.321	-0.650	0.000
C5	-0.332	1.832	0.000
C6	0.332	-1.832	0.000
H7	-1.420	-3.098	0.000
H8	1.420	3.098	0.000
H9	-0.022	-3.773	0.883
H10	-0.022	-3.773	-0.883
H11	0.022	3.773	0.883
H12	0.022	3.773	-0.883
H13	1.420	0.652	0.000
H14	-1.420	-0.652	0.000
H15	-1.430	1.821	0.000
H16	1.430	-1.821	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3904	3.8822	2.5294	5.0110	1.4969	1.1016	6.5136	1.1057	1.1057	7.0166	7.0166	4.2086	2.7553	5.1215	2.2162
C2	6.3904		2.5294	3.8822	1.4969	5.0110	6.5136	1.1016	7.0166	7.0166	1.1057	1.1057	2.7553	4.2086	2.2162	5.1215
C3	3.8822	2.5294		1.4493	1.3505	2.4816	4.1319	2.6832	4.5233	4.5233	3.2598	3.2598	1.0992	2.1742	2.1068	2.7081
C4	2.5294	3.8822	1.4493		2.4816	1.3505	2.6832	4.1319	3.2598	3.2598	4.5233	4.5233	2.1742	1.0992	2.7081	2.1068
C5	5.0110	1.4969	1.3505	2.4816		3.7235	5.0482	2.1609	5.6828	5.6828	2.1619	2.1619	2.1120	2.7124	1.0985	4.0556
C6	1.4969	5.0110	2.4816	1.3505	3.7235		2.1609	5.0482	2.1619	2.1619	5.6828	5.6828	2.7124	2.1120	4.0556	1.0985
H7	1.1016	6.5136	4.1319	2.6832	5.0482	2.1609		6.8150	1.7860	1.7860	7.0759	7.0759	4.7040	2.4452	4.9186	3.1228
H8	6.5136	1.1016	2.6832	4.1319	2.1609	5.0482	6.8150		7.0759	7.0759	1.7860	1.7860	2.4452	4.7040	3.1228	4.9186
H9	1.1057	7.0166	4.5233	3.2598	5.6828	2.1619	1.7860	7.0759		1.7664	7.5466	7.7506	4.7378	3.5319	5.8359	2.5886
H10	1.1057	7.0166	4.5233	3.2598	5.6828	2.1619	1.7860	7.0759	1.7664		7.7506	7.5466	4.7378	3.5319	5.8359	2.5886
H11	7.0166	1.1057	3.2598	4.5233	2.1619	5.6828	7.0759	1.7860	7.5466	7.7506		1.7664	3.5319	4.7378	2.5886	5.8359
H12	7.0166	1.1057	3.2598	4.5233	2.1619	5.6828	7.0759	1.7860	7.7506	7.5466	1.7664		3.5319	4.7378	2.5886	5.8359
H13	4.2086	2.7553	1.0992	2.1742	2.1120	2.7124	4.7040	2.4452	4.7378	4.7378	3.5319	3.5319		3.1258	3.0807	2.4733
H14	2.7553	4.2086	2.1742	1.0992	2.7124	2.1120	2.4452	4.7040	3.5319	3.5319	4.7378	4.7378	3.1258		2.4733	3.0807
H15	5.1215	2.2162	2.1068	2.7081	1.0985	4.0556	4.9186	3.1228	5.8359	5.8359	2.5886	2.5886	3.0807	2.4733		4.6309
H16	2.2162	5.1215	2.7081	2.1068	4.0556	1.0985	3.1228	4.9186	2.5886	2.5886	5.8359	5.8359	2.4733	3.0807	4.6309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.240	C1	C6	H16	116.433
C2	C5	C3	125.240	C2	C5	H15	116.433
C3	C4	C6	124.800	C3	C4	H14	116.440
C3	C5	H15	118.327	C4	C3	C5	124.800
C4	C3	H13	116.440	C4	C6	H16	118.327
C5	C2	H8	111.619	C5	C2	H11	111.448
C5	C2	H12	111.448	C5	C3	H13	118.760
C6	C1	H7	111.619	C6	C1	H9	111.448
C6	C1	H10	111.448	C6	C4	H14	118.760
H7	C1	H9	108.026	H7	C1	H10	108.026
H8	C2	H11	108.026	H8	C2	H12	108.026
H9	C1	H10	106.025	H11	C2	H12	106.025

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.463
2	C	-0.463
3	C	-0.050
4	C	-0.050
5	C	-0.062
6	C	-0.062
7	H	0.130
8	H	0.130
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138
13	H	0.081
14	H	0.081
15	H	0.087
16	H	0.087

	x	y	z
x	9.043	-0.790	0.000
y	-0.790	19.723	0.000
z	0.000	0.000	6.052

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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