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	hartrees
Energy at 0K	-231.785851
Energy at 298.15K	-231.794832
Nuclear repulsion energy	205.641666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3479	3105	0.00
2	A_g	3434	3065	0.00
3	A_g	3432	3063	0.00
4	A_g	3292	2938	0.00
5	A_g	1846	1647	0.00
6	A_g	1678	1497	0.00
7	A_g	1571	1402	0.00
8	A_g	1449	1293	0.00
9	A_g	1410	1258	0.00
10	A_g	1255	1120	0.00
11	A_g	1174	1047	0.00
12	A_g	1003	895	0.00
13	A_g	443	395	0.00
14	A_g	340	303	0.00
15	A_u	3436	3067	1.87
16	A_u	1669	1489	8.57
17	A_u	1146	1023	2.12
18	A_u	1108	989	29.40
19	A_u	791	706	3.07
20	A_u	234	209	0.81
21	A_u	148	132	0.05
22	A_u	102	91	0.92
23	B_g	3436	3067	0.00
24	B_g	1669	1489	0.00
25	B_g	1148	1025	0.00
26	B_g	1061	947	0.00
27	B_g	886	791	0.00
28	B_g	348	310	0.00
29	B_g	169	151	0.00
30	B_u	3479	3105	2.32
31	B_u	3439	3069	4.41
32	B_u	3430	3061	48.84
33	B_u	3292	2938	4.46
34	B_u	1825	1629	10.49
35	B_u	1676	1496	12.32
36	B_u	1567	1398	17.53
37	B_u	1414	1262	1.25
38	B_u	1349	1204	7.77
39	B_u	1167	1041	6.25
40	B_u	1009	900	12.28
41	B_u	559	499	0.07
42	B_u	143	128	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	-3.213	0.000
C2	0.330	3.213	0.000
C3	0.330	0.664	0.000
C4	-0.330	-0.664	0.000
C5	-0.336	1.837	0.000
C6	0.336	-1.837	0.000
H7	-1.426	-3.120	0.000
H8	1.426	3.120	0.000
H9	-0.028	-3.794	0.889
H10	-0.028	-3.794	-0.889
H11	0.028	3.794	0.889
H12	0.028	3.794	-0.889
H13	1.430	0.662	0.000
H14	-1.430	-0.662	0.000
H15	-1.436	1.835	0.000
H16	1.436	-1.835	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4592	3.9330	2.5483	5.0501	1.5282	1.1001	6.5714	1.1042	1.1042	7.0715	7.0715	4.2561	2.7776	5.1678	2.2402
C2	6.4592		2.5483	3.9330	1.5282	5.0501	6.5714	1.1001	7.0715	7.0715	1.1042	1.1042	2.7776	4.2561	2.2402	5.1678
C3	3.9330	2.5483		1.4839	1.3490	2.5018	4.1719	2.6888	4.5599	4.5599	3.2671	3.2671	1.1000	2.2044	2.1196	2.7336
C4	2.5483	3.9330	1.4839		2.5018	1.3490	2.6888	4.1719	3.2671	3.2671	4.5599	4.5599	2.2044	1.1000	2.7336	2.1196
C5	5.0501	1.5282	1.3490	2.5018		3.7358	5.0755	2.1795	5.7091	5.7091	2.1793	2.1793	2.1215	2.7286	1.1005	4.0781
C6	1.5282	5.0501	2.5018	1.3490	3.7358		2.1795	5.0755	2.1793	2.1793	5.7091	5.7091	2.7286	2.1215	4.0781	1.1005
H7	1.1001	6.5714	4.1719	2.6888	5.0755	2.1795		6.8605	1.7890	1.7890	7.1202	7.1202	4.7395	2.4574	4.9550	3.1378
H8	6.5714	1.1001	2.6888	4.1719	2.1795	5.0755	6.8605		7.1202	7.1202	1.7890	1.7890	2.4574	4.7395	3.1378	4.9550
H9	1.1042	7.0715	4.5599	3.2671	5.7091	2.1793	1.7890	7.1202		1.7779	7.5874	7.7929	4.7719	3.5444	5.8702	2.6018
H10	1.1042	7.0715	4.5599	3.2671	5.7091	2.1793	1.7890	7.1202	1.7779		7.7929	7.5874	4.7719	3.5444	5.8702	2.6018
H11	7.0715	1.1042	3.2671	4.5599	2.1793	5.7091	7.1202	1.7890	7.5874	7.7929		1.7779	3.5444	4.7719	2.6018	5.8702
H12	7.0715	1.1042	3.2671	4.5599	2.1793	5.7091	7.1202	1.7890	7.7929	7.5874	1.7779		3.5444	4.7719	2.6018	5.8702
H13	4.2561	2.7776	1.1000	2.2044	2.1215	2.7286	4.7395	2.4574	4.7719	4.7719	3.5444	3.5444		3.1522	3.0975	2.4976
H14	2.7776	4.2561	2.2044	1.1000	2.7286	2.1215	2.4574	4.7395	3.5444	3.5444	4.7719	4.7719	3.1522		2.4976	3.0975
H15	5.1678	2.2402	2.1196	2.7336	1.1005	4.0781	4.9550	3.1378	5.8702	5.8702	2.6018	2.6018	3.0975	2.4976		4.6613
H16	2.2402	5.1678	2.7336	2.1196	4.0781	1.1005	3.1378	4.9550	2.6018	2.6018	5.8702	5.8702	2.4976	3.0975	4.6613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.554	C1	C6	H16	115.957
C2	C5	C3	124.554	C2	C5	H15	115.957
C3	C4	C6	123.972	C3	C4	H14	116.317
C3	C5	H15	119.489	C4	C3	C5	123.972
C4	C3	H13	116.317	C4	C6	H16	119.489
C5	C2	H8	110.995	C5	C2	H11	110.736
C5	C2	H12	110.736	C5	C3	H13	119.711
C6	C1	H7	110.995	C6	C1	H9	110.736
C6	C1	H10	110.736	C6	C4	H14	119.711
H7	C1	H9	108.509	H7	C1	H10	108.509
H8	C2	H11	108.509	H8	C2	H12	108.509
H9	C1	H10	107.238	H11	C2	H12	107.238

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

using model chemistry: B3LYP/STO-3G

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	-0.224
2	C	-0.224
3	C	-0.087
4	C	-0.087
5	C	-0.071
6	C	-0.071
7	H	0.079
8	H	0.079
9	H	0.081
10	H	0.081
11	H	0.081
12	H	0.081
13	H	0.071
14	H	0.071
15	H	0.070
16	H	0.070

	x	y	z
x	4.876	-1.058	0.000
y	-1.058	11.616	0.000
z	0.000	0.000	2.351

<r²>	295.273
(<r²>)^1/2	17.184

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

using model chemistry: B3LYP/STO-3G

States and conformations

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