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	hartrees
Energy at 0K	-234.625658
Energy at 298.15K	-234.635088
Nuclear repulsion energy	208.837255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3130	3010	0.00
2	A_g	3118	2998	0.00
3	A_g	3105	2986	0.00
4	A_g	3017	2902	0.00
5	A_g	1733	1666	0.00
6	A_g	1485	1428	0.00
7	A_g	1405	1351	0.00
8	A_g	1353	1301	0.00
9	A_g	1323	1272	0.00
10	A_g	1199	1153	0.00
11	A_g	1120	1077	0.00
12	A_g	931	895	0.00
13	A_g	435	419	0.00
14	A_g	329	316	0.00
15	A_u	3064	2946	36.90
16	A_u	1469	1412	13.62
17	A_u	1057	1017	0.19
18	A_u	1027	988	70.20
19	A_u	772	742	4.30
20	A_u	249	240	1.18
21	A_u	166	160	0.12
22	A_u	104	100	1.99
23	B_g	3064	2946	0.00
24	B_g	1469	1413	0.00
25	B_g	1060	1019	0.00
26	B_g	968	931	0.00
27	B_g	870	837	0.00
28	B_g	340	326	0.00
29	B_g	193	185	0.00
30	B_u	3134	3014	91.58
31	B_u	3123	3003	3.26
32	B_u	3105	2986	14.10
33	B_u	3017	2901	82.36
34	B_u	1698	1633	7.07
35	B_u	1479	1422	25.45
36	B_u	1401	1347	6.17
37	B_u	1331	1280	2.69
38	B_u	1261	1212	2.26
39	B_u	1094	1052	0.38
40	B_u	940	904	37.82
41	B_u	541	520	0.05
42	B_u	136	130	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.117	-2.972	0.000
C2	-1.117	2.972	0.000
C3	0.000	0.724	0.000
C4	0.000	-0.724	0.000
C5	-1.100	1.482	0.000
C6	1.100	-1.482	0.000
H7	0.107	-3.384	0.000
H8	-0.107	3.384	0.000
H9	1.644	-3.362	0.876
H10	1.644	-3.362	-0.876
H11	-1.644	3.362	0.876
H12	-1.644	3.362	-0.876
H13	0.974	1.210	0.000
H14	-0.974	-1.210	0.000
H15	-2.069	0.986	0.000
H16	2.069	-0.986	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3493	3.8604	2.5102	4.9749	1.4900	1.0909	6.4727	1.0946	1.0946	6.9647	6.9647	4.1841	2.7343	5.0811	2.2020
C2	6.3493		2.5102	3.8604	1.4900	4.9749	6.4727	1.0909	6.9647	6.9647	1.0946	1.0946	2.7343	4.1841	2.2020	5.0811
C3	3.8604	2.5102		1.4473	1.3363	2.4646	4.1093	2.6628	4.4904	4.4904	3.2299	3.2299	1.0888	2.1652	2.0860	2.6843
C4	2.5102	3.8604	1.4473		2.4646	1.3363	2.6628	4.1093	3.2299	3.2299	4.4904	4.4904	2.1652	1.0888	2.6843	2.0860
C5	4.9749	1.4900	1.3363	2.4646		3.6913	5.0136	2.1462	5.6358	5.6358	2.1446	2.1446	2.0922	2.6948	1.0883	4.0172
C6	1.4900	4.9749	2.4646	1.3363	3.6913		2.1462	5.0136	2.1446	2.1446	5.6358	5.6358	2.6948	2.0922	4.0172	1.0883
H7	1.0909	6.4727	4.1093	2.6628	5.0136	2.1462		6.7720	1.7693	1.7693	7.0249	7.0249	4.6754	2.4283	4.8825	3.0985
H8	6.4727	1.0909	2.6628	4.1093	2.1462	5.0136	6.7720		7.0249	7.0249	1.7693	1.7693	2.4283	4.6754	3.0985	4.8825
H9	1.0946	6.9647	4.4904	3.2299	5.6358	2.1446	1.7693	7.0249		1.7526	7.4851	7.6875	4.7033	3.5006	5.7849	2.5678
H10	1.0946	6.9647	4.4904	3.2299	5.6358	2.1446	1.7693	7.0249	1.7526		7.6875	7.4851	4.7033	3.5006	5.7849	2.5678
H11	6.9647	1.0946	3.2299	4.4904	2.1446	5.6358	7.0249	1.7693	7.4851	7.6875		1.7526	3.5006	4.7033	2.5678	5.7849
H12	6.9647	1.0946	3.2299	4.4904	2.1446	5.6358	7.0249	1.7693	7.6875	7.4851	1.7526		3.5006	4.7033	2.5678	5.7849
H13	4.1841	2.7343	1.0888	2.1652	2.0922	2.6948	4.6754	2.4283	4.7033	4.7033	3.5006	3.5006		3.1069	3.0517	2.4542
H14	2.7343	4.1841	2.1652	1.0888	2.6948	2.0922	2.4283	4.6754	3.5006	3.5006	4.7033	4.7033	3.1069		2.4542	3.0517
H15	5.0811	2.2020	2.0860	2.6843	1.0883	4.0172	4.8825	3.0985	5.7849	5.7849	2.5678	2.5678	3.0517	2.4542		4.5847
H16	2.2020	5.0811	2.6843	2.0860	4.0172	1.0883	3.0985	4.8825	2.5678	2.5678	5.7849	5.7849	2.4542	3.0517	4.5847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.205	C1	C6	H16	116.445
C2	C5	C3	125.205	C2	C5	H15	116.445
C3	C4	C6	124.561	C3	C4	H14	116.538
C3	C5	H15	118.350	C4	C3	C5	124.561
C4	C3	H13	116.538	C4	C6	H16	118.350
C5	C2	H8	111.587	C5	C2	H11	111.229
C5	C2	H12	111.229	C5	C3	H13	118.901
C6	C1	H7	111.587	C6	C1	H9	111.229
C6	C1	H10	111.229	C6	C4	H14	118.901
H7	C1	H9	108.104	H7	C1	H10	108.104
H8	C2	H11	108.104	H8	C2	H12	108.104
H9	C1	H10	106.370	H11	C2	H12	106.370

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.245
2	C	-0.245
3	C	-0.091
4	C	-0.091
5	C	-0.130
6	C	-0.130
7	H	0.088
8	H	0.088
9	H	0.093
10	H	0.093
11	H	0.093
12	H	0.093
13	H	0.095
14	H	0.095
15	H	0.099
16	H	0.099

<r²>	288.651
(<r²>)^1/2	16.990

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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