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	hartrees
Energy at 0K	-233.264797
Energy at 298.15K	-233.274248
Nuclear repulsion energy	207.862882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3026	0.00
2	A_g	3138	3011	0.00
3	A_g	3124	2997	0.00
4	A_g	3036	2913	0.00
5	A_g	1732	1661	0.00
6	A_g	1551	1488	0.00
7	A_g	1455	1396	0.00
8	A_g	1396	1339	0.00
9	A_g	1359	1304	0.00
10	A_g	1210	1161	0.00
11	A_g	1110	1065	0.00
12	A_g	962	923	0.00
13	A_g	445	427	0.00
14	A_g	339	325	0.00
15	A_u	3085	2960	38.22
16	A_u	1540	1477	20.96
17	A_u	1097	1052	4.80
18	A_u	1038	996	89.27
19	A_u	781	749	7.87
20	A_u	241	232	2.12
21	A_u	160	153	0.18
22	A_u	102	98	2.32
23	B_g	3085	2959	0.00
24	B_g	1540	1478	0.00
25	B_g	1099	1054	0.00
26	B_g	979	940	0.00
27	B_g	886	850	0.00
28	B_g	341	327	0.00
29	B_g	184	177	0.00
30	B_u	3159	3031	77.05
31	B_u	3145	3017	3.27
32	B_u	3124	2997	12.41
33	B_u	3035	2912	63.54
34	B_u	1703	1634	4.36
35	B_u	1546	1483	26.24
36	B_u	1455	1396	9.06
37	B_u	1376	1320	3.12
38	B_u	1310	1257	0.64
39	B_u	1113	1068	9.51
40	B_u	951	913	29.98
41	B_u	561	538	0.13
42	B_u	141	135	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.118	-2.986	0.000
C2	-1.118	2.986	0.000
C3	0.000	0.728	0.000
C4	0.000	-0.728	0.000
C5	-1.109	1.483	0.000
C6	1.109	-1.483	0.000
H7	0.099	-3.387	0.000
H8	-0.099	3.387	0.000
H9	1.643	-3.376	0.884
H10	1.643	-3.376	-0.884
H11	-1.643	3.376	0.884
H12	-1.643	3.376	-0.884
H13	0.976	1.215	0.000
H14	-0.976	-1.215	0.000
H15	-2.084	0.994	0.000
H16	2.084	-0.994	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3780	3.8790	2.5204	4.9939	1.5032	1.0956	6.4887	1.0992	1.0992	6.9917	6.9917	4.2038	2.7434	5.1085	2.2142
C2	6.3780		2.5204	3.8790	1.5032	4.9939	6.4887	1.0956	6.9917	6.9917	1.0992	1.0992	2.7434	4.2038	2.2142	5.1085
C3	3.8790	2.5204		1.4557	1.3418	2.4736	4.1161	2.6611	4.5078	4.5078	3.2391	3.2391	1.0910	2.1743	2.1007	2.7030
C4	2.5204	3.8790	1.4557		2.4736	1.3418	2.6611	4.1161	3.2391	3.2391	4.5078	4.5078	2.1743	1.0910	2.7030	2.1007
C5	4.9939	1.5032	1.3418	2.4736		3.7039	5.0178	2.1553	5.6536	5.6536	2.1560	2.1560	2.1024	2.7014	1.0908	4.0410
C6	1.5032	4.9939	2.4736	1.3418	3.7039		2.1553	5.0178	2.1560	2.1560	5.6536	5.6536	2.7014	2.1024	4.0410	1.0908
H7	1.0956	6.4887	4.1161	2.6611	5.0178	2.1553		6.7771	1.7793	1.7793	7.0393	7.0393	4.6850	2.4236	4.8944	3.1094
H8	6.4887	1.0956	2.6611	4.1161	2.1553	5.0178	6.7771		7.0393	7.0393	1.7793	1.7793	2.4236	4.6850	3.1094	4.8944
H9	1.0992	6.9917	4.5078	3.2391	5.6536	2.1560	1.7793	7.0393		1.7684	7.5085	7.7140	4.7224	3.5086	5.8105	2.5788
H10	1.0992	6.9917	4.5078	3.2391	5.6536	2.1560	1.7793	7.0393	1.7684		7.7140	7.5085	4.7224	3.5086	5.8105	2.5788
H11	6.9917	1.0992	3.2391	4.5078	2.1560	5.6536	7.0393	1.7793	7.5085	7.7140		1.7684	3.5086	4.7224	2.5788	5.8105
H12	6.9917	1.0992	3.2391	4.5078	2.1560	5.6536	7.0393	1.7793	7.7140	7.5085	1.7684		3.5086	4.7224	2.5788	5.8105
H13	4.2038	2.7434	1.0910	2.1743	2.1024	2.7014	4.6850	2.4236	4.7224	4.7224	3.5086	3.5086		3.1172	3.0681	2.4708
H14	2.7434	4.2038	2.1743	1.0910	2.7014	2.1024	2.4236	4.6850	3.5086	3.5086	4.7224	4.7224	3.1172		2.4708	3.0681
H15	5.1085	2.2142	2.1007	2.7030	1.0908	4.0410	4.8944	3.1094	5.8105	5.8105	2.5788	2.5788	3.0681	2.4708		4.6173
H16	2.2142	5.1085	2.7030	2.1007	4.0410	1.0908	3.1094	4.8944	2.5788	2.5788	5.8105	5.8105	2.4708	3.0681	4.6173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.622	C1	C6	H16	116.298
C2	C5	C3	124.622	C2	C5	H15	116.298
C3	C4	C6	124.260	C3	C4	H14	116.518
C3	C5	H15	119.080	C4	C3	C5	124.260
C4	C3	H13	116.518	C4	C6	H16	119.080
C5	C2	H8	111.090	C5	C2	H11	110.929
C5	C2	H12	110.929	C5	C3	H13	119.223
C6	C1	H7	111.090	C6	C1	H9	110.929
C6	C1	H10	110.929	C6	C4	H14	119.223
H7	C1	H9	108.324	H7	C1	H10	108.324
H8	C2	H11	108.324	H8	C2	H12	108.324
H9	C1	H10	107.103	H11	C2	H12	107.103

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

using model chemistry: B3PW91/3-21G*

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	-0.666
2	C	-0.666
3	C	-0.209
4	C	-0.209
5	C	-0.197
6	C	-0.197
7	H	0.219
8	H	0.219
9	H	0.225
10	H	0.225
11	H	0.225
12	H	0.225
13	H	0.201
14	H	0.201
15	H	0.204
16	H	0.204

<r²>	290.444
(<r²>)^1/2	17.042

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

using model chemistry: B3PW91/3-21G*

States and conformations

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