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	hartrees
Energy at 0K	-233.056387
Energy at 298.15K	-233.066174
Nuclear repulsion energy	208.989709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3279	2979	0.00
2	A_g	3275	2975	0.00
3	A_g	3231	2935	0.00
4	A_g	3153	2864	0.00
5	A_g	1898	1725	0.00
6	A_g	1611	1463	0.00
7	A_g	1540	1399	0.00
8	A_g	1467	1333	0.00
9	A_g	1431	1300	0.00
10	A_g	1273	1157	0.00
11	A_g	1167	1060	0.00
12	A_g	1000	909	0.00
13	A_g	458	416	0.00
14	A_g	357	325	0.00
15	A_u	3197	2904	80.42
16	A_u	1596	1450	13.44
17	A_u	1167	1060	6.37
18	A_u	1123	1020	81.84
19	A_u	847	770	2.50
20	A_u	250	227	1.42
21	A_u	174	158	0.39
22	A_u	107	97	1.43
23	B_g	3196	2904	0.00
24	B_g	1597	1450	0.00
25	B_g	1169	1062	0.00
26	B_g	1073	975	0.00
27	B_g	957	870	0.00
28	B_g	366	332	0.00
29	B_g	204	185	0.00
30	B_u	3288	2987	85.68
31	B_u	3272	2973	25.41
32	B_u	3231	2935	42.23
33	B_u	3152	2864	116.24
34	B_u	1838	1669	3.79
35	B_u	1606	1459	17.87
36	B_u	1533	1392	14.69
37	B_u	1443	1311	3.10
38	B_u	1367	1242	2.73
39	B_u	1168	1062	1.24
40	B_u	996	905	19.42
41	B_u	581	528	0.21
42	B_u	151	137	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.318	-3.166	0.000
C2	0.318	3.166	0.000
C3	0.325	0.657	0.000
C4	-0.325	-0.657	0.000
C5	-0.325	1.809	0.000
C6	0.325	-1.809	0.000
H7	-1.400	-3.092	0.000
H8	1.400	3.092	0.000
H9	-0.016	-3.737	0.875
H10	-0.016	-3.737	-0.875
H11	0.016	3.737	0.875
H12	0.016	3.737	-0.875
H13	1.405	0.658	0.000
H14	-1.405	-0.658	0.000
H15	-1.406	1.796	0.000
H16	1.406	-1.796	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3634	3.8767	2.5086	4.9752	1.5011	1.0847	6.4890	1.0875	1.0875	6.9664	6.9664	4.1942	2.7332	5.0796	2.2014
C2	6.3634		2.5086	3.8767	1.5011	4.9752	6.4890	1.0847	6.9664	6.9664	1.0875	1.0875	2.7332	4.1942	2.2014	5.0796
C3	3.8767	2.5086		1.4665	1.3231	2.4666	4.1268	2.6611	4.4938	4.4938	3.2168	3.2168	1.0798	2.1735	2.0718	2.6806
C4	2.5086	3.8767	1.4665		2.4666	1.3231	2.6611	4.1268	3.2168	3.2168	4.4938	4.4938	2.1735	1.0798	2.6806	2.0718
C5	4.9752	1.5011	1.3231	2.4666		3.6767	5.0175	2.1495	5.6238	5.6238	2.1445	2.1445	2.0782	2.6935	1.0804	3.9993
C6	1.5011	4.9752	2.4666	1.3231	3.6767		2.1495	5.0175	2.1445	2.1445	5.6238	5.6238	2.6935	2.0782	3.9993	1.0804
H7	1.0847	6.4890	4.1268	2.6611	5.0175	2.1495		6.7877	1.7597	1.7597	7.0290	7.0290	4.6829	2.4335	4.8877	3.0902
H8	6.4890	1.0847	2.6611	4.1268	2.1495	5.0175	6.7877		7.0290	7.0290	1.7597	1.7597	2.4335	4.6829	3.0902	4.8877
H9	1.0875	6.9664	4.4938	3.2168	5.6238	2.1445	1.7597	7.0290		1.7494	7.4748	7.6767	4.7017	3.4893	5.7718	2.5603
H10	1.0875	6.9664	4.4938	3.2168	5.6238	2.1445	1.7597	7.0290	1.7494		7.6767	7.4748	4.7017	3.4893	5.7718	2.5603
H11	6.9664	1.0875	3.2168	4.4938	2.1445	5.6238	7.0290	1.7597	7.4748	7.6767		1.7494	3.4893	4.7017	2.5603	5.7718
H12	6.9664	1.0875	3.2168	4.4938	2.1445	5.6238	7.0290	1.7597	7.6767	7.4748	1.7494		3.4893	4.7017	2.5603	5.7718
H13	4.1942	2.7332	1.0798	2.1735	2.0782	2.6935	4.6829	2.4335	4.7017	4.7017	3.4893	3.4893		3.1031	3.0321	2.4542
H14	2.7332	4.1942	2.1735	1.0798	2.6935	2.0782	2.4335	4.6829	3.4893	3.4893	4.7017	4.7017	3.1031		2.4542	3.0321
H15	5.0796	2.2014	2.0718	2.6806	1.0804	3.9993	4.8877	3.0902	5.7718	5.7718	2.5603	2.5603	3.0321	2.4542		4.5612
H16	2.2014	5.0796	2.6806	2.0718	3.9993	1.0804	3.0902	4.8877	2.5603	2.5603	5.7718	5.7718	2.4542	3.0321	4.5612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.194	C1	C6	H16	116.072
C2	C5	C3	125.194	C2	C5	H15	116.072
C3	C4	C6	124.229	C3	C4	H14	116.379
C3	C5	H15	118.735	C4	C3	C5	124.229
C4	C3	H13	116.379	C4	C6	H16	118.735
C5	C2	H8	111.444	C5	C2	H11	110.862
C5	C2	H12	110.862	C5	C3	H13	119.392
C6	C1	H7	111.444	C6	C1	H9	110.862
C6	C1	H10	110.862	C6	C4	H14	119.392
H7	C1	H9	108.213	H7	C1	H10	108.213
H8	C2	H11	108.213	H8	C2	H12	108.213
H9	C1	H10	107.087	H11	C2	H12	107.087

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

using model chemistry: HF/6-311G**

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	-0.198
2	C	-0.198
3	C	-0.097
4	C	-0.097
5	C	-0.165
6	C	-0.165
7	H	0.090
8	H	0.090
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.086
14	H	0.086
15	H	0.088
16	H	0.088

	x	y	z
x	8.799	-1.655	0.000
y	-1.655	17.520	0.000
z	0.000	0.000	6.142

<r²>	289.260
(<r²>)^1/2	17.008

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

using model chemistry: HF/6-311G**

States and conformations

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