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	hartrees
Energy at 0K	-234.305708
Energy at 298.15K	-234.315012
Nuclear repulsion energy	206.608902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3065	3047	0.00
2	A_g	3051	3034	0.00
3	A_g	3047	3030	0.00
4	A_g	2950	2932	0.00
5	A_g	1682	1672	0.00
6	A_g	1414	1406	0.00
7	A_g	1345	1337	0.00
8	A_g	1294	1287	0.00
9	A_g	1268	1260	0.00
10	A_g	1169	1163	0.00
11	A_g	1104	1098	0.00
12	A_g	901	896	0.00
13	A_g	426	424	0.00
14	A_g	325	324	0.00
15	A_u	3005	2987	33.68
16	A_u	1395	1387	12.68
17	A_u	1004	998	1.42
18	A_u	995	989	43.82
19	A_u	744	740	5.80
20	A_u	255	253	1.53
21	A_u	170	169	0.00
22	A_u	105	105	1.98
23	B_g	3005	2987	0.00
24	B_g	1396	1388	0.00
25	B_g	1007	1001	0.00
26	B_g	931	926	0.00
27	B_g	830	825	0.00
28	B_g	333	331	0.00
29	B_g	198	197	0.00
30	B_u	3066	3049	101.72
31	B_u	3057	3040	5.81
32	B_u	3047	3029	4.31
33	B_u	2949	2932	92.15
34	B_u	1652	1642	8.79
35	B_u	1407	1398	24.45
36	B_u	1339	1331	5.78
37	B_u	1274	1267	2.74
38	B_u	1202	1195	2.86
39	B_u	1065	1059	0.20
40	B_u	916	910	45.15
41	B_u	527	524	0.04
42	B_u	137	136	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	-3.186	0.000
C2	0.325	3.186	0.000
C3	0.325	0.650	0.000
C4	-0.325	-0.650	0.000
C5	-0.329	1.838	0.000
C6	0.329	-1.838	0.000
H7	-1.430	-3.107	0.000
H8	1.430	3.107	0.000
H9	-0.022	-3.783	0.888
H10	-0.022	-3.783	-0.888
H11	0.022	3.783	0.888
H12	0.022	3.783	-0.888
H13	1.431	0.651	0.000
H14	-1.431	-0.651	0.000
H15	-1.435	1.826	0.000
H16	1.435	-1.826	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4044	3.8905	2.5354	5.0240	1.4977	1.1084	6.5328	1.1124	1.1124	7.0341	7.0341	4.2188	2.7658	5.1329	2.2241
C2	6.4044		2.5354	3.8905	1.4977	5.0240	6.5328	1.1084	7.0341	7.0341	1.1124	1.1124	2.7658	4.2188	2.2241	5.1329
C3	3.8905	2.5354		1.4535	1.3561	2.4885	4.1468	2.6940	4.5351	4.5351	3.2706	3.2706	1.1060	2.1847	2.1162	2.7136
C4	2.5354	3.8905	1.4535		2.4885	1.3561	2.6940	4.1468	3.2706	3.2706	4.5351	4.5351	2.1847	1.1060	2.7136	2.1162
C5	5.0240	1.4977	1.3561	2.4885		3.7351	5.0663	2.1692	5.6997	5.6997	2.1671	2.1671	2.1232	2.7217	1.1059	4.0667
C6	1.4977	5.0240	2.4885	1.3561	3.7351		2.1692	5.0663	2.1671	2.1671	5.6997	5.6997	2.7217	2.1232	4.0667	1.1059
H7	1.1084	6.5328	4.1468	2.6940	5.0663	2.1692		6.8407	1.7967	1.7967	7.0977	7.0977	4.7227	2.4563	4.9326	3.1388
H8	6.5328	1.1084	2.6940	4.1468	2.1692	5.0663	6.8407		7.0977	7.0977	1.7967	1.7967	2.4563	4.7227	3.1388	4.9326
H9	1.1124	7.0341	4.5351	3.2706	5.6997	2.1671	1.7967	7.0977		1.7762	7.5671	7.7728	4.7499	3.5477	5.8521	2.5974
H10	1.1124	7.0341	4.5351	3.2706	5.6997	2.1671	1.7967	7.0977	1.7762		7.7728	7.5671	4.7499	3.5477	5.8521	2.5974
H11	7.0341	1.1124	3.2706	4.5351	2.1671	5.6997	7.0977	1.7967	7.5671	7.7728		1.7762	3.5477	4.7499	2.5974	5.8521
H12	7.0341	1.1124	3.2706	4.5351	2.1671	5.6997	7.0977	1.7967	7.7728	7.5671	1.7762		3.5477	4.7499	2.5974	5.8521
H13	4.2188	2.7658	1.1060	2.1847	2.1232	2.7217	4.7227	2.4563	4.7499	4.7499	3.5477	3.5477		3.1432	3.0973	2.4763
H14	2.7658	4.2188	2.1847	1.1060	2.7217	2.1232	2.4563	4.7227	3.5477	3.5477	4.7499	4.7499	3.1432		2.4763	3.0973
H15	5.1329	2.2241	2.1162	2.7136	1.1059	4.0667	4.9326	3.1388	5.8521	5.8521	2.5974	2.5974	3.0973	2.4763		4.6444
H16	2.2241	5.1329	2.7136	2.1162	4.0667	1.1059	3.1388	4.9326	2.5974	2.5974	5.8521	5.8521	2.4763	3.0973	4.6444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.280	C1	C6	H16	116.546
C2	C5	C3	125.280	C2	C5	H15	116.546
C3	C4	C6	124.646	C3	C4	H14	116.546
C3	C5	H15	118.174	C4	C3	C5	124.646
C4	C3	H13	116.546	C4	C6	H16	118.174
C5	C2	H8	111.818	C5	C2	H11	111.398
C5	C2	H12	111.398	C5	C3	H13	118.809
C6	C1	H7	111.818	C6	C1	H9	111.398
C6	C1	H10	111.398	C6	C4	H14	118.809
H7	C1	H9	108.008	H7	C1	H10	108.008
H8	C2	H11	108.008	H8	C2	H12	108.008
H9	C1	H10	105.950	H11	C2	H12	105.950

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

using model chemistry: PBEPBE/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	-0.012
2	C	-0.012
3	C	0.037
4	C	0.037
5	C	-0.101
6	C	-0.101
7	H	0.028
8	H	0.028
9	H	0.048
10	H	0.048
11	H	0.048
12	H	0.048
13	H	-0.030
14	H	-0.030
15	H	-0.018
16	H	-0.018

	x	y	z
x	9.441	-0.837	0.000
y	-0.837	20.321	0.000
z	0.000	0.000	5.966

<r²>	293.955
(<r²>)^1/2	17.145

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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