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	hartrees
Energy at 0K	-234.596323
Energy at 298.15K	-234.605700
Nuclear repulsion energy	206.360552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	3030	0.00
2	A_g	3139	3018	0.00
3	A_g	3125	3004	0.00
4	A_g	3022	2905	0.00
5	A_g	1729	1662	0.00
6	A_g	1517	1458	0.00
7	A_g	1440	1385	0.00
8	A_g	1368	1315	0.00
9	A_g	1327	1276	0.00
10	A_g	1208	1162	0.00
11	A_g	1127	1083	0.00
12	A_g	947	910	0.00
13	A_g	435	418	0.00
14	A_g	332	319	0.00
15	A_u	3087	2968	71.47
16	A_u	1505	1447	27.46
17	A_u	1080	1038	0.81
18	A_u	1036	996	118.04
19	A_u	787	757	9.48
20	A_u	242	233	2.07
21	A_u	158	152	0.18
22	A_u	107	103	2.84
23	B_g	3087	2968	0.00
24	B_g	1505	1447	0.00
25	B_g	1082	1040	0.00
26	B_g	980	942	0.00
27	B_g	885	851	0.00
28	B_g	338	325	0.00
29	B_g	177	171	0.00
30	B_u	3158	3036	142.19
31	B_u	3143	3021	9.88
32	B_u	3125	3004	22.65
33	B_u	3021	2904	105.01
34	B_u	1687	1622	5.55
35	B_u	1513	1454	33.50
36	B_u	1439	1383	12.83
37	B_u	1343	1291	3.54
38	B_u	1280	1230	0.14
39	B_u	1104	1061	4.55
40	B_u	950	913	37.63
41	B_u	545	524	0.23
42	B_u	137	132	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.142	-3.009	0.000
C2	-1.142	3.009	0.000
C3	0.000	0.733	0.000
C4	0.000	-0.733	0.000
C5	-1.121	1.499	0.000
C6	1.121	-1.499	0.000
H7	0.127	-3.424	0.000
H8	-0.127	3.424	0.000
H9	1.670	-3.399	0.883
H10	1.670	-3.399	-0.883
H11	-1.670	3.399	0.883
H12	-1.670	3.399	-0.883
H13	0.978	1.222	0.000
H14	-0.978	-1.222	0.000
H15	-2.094	1.002	0.000
H16	2.094	-1.002	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4365	3.9120	2.5465	5.0439	1.5098	1.0968	6.5569	1.1002	1.1002	7.0529	7.0529	4.2337	2.7724	5.1534	2.2215
C2	6.4365		2.5465	3.9120	1.5098	5.0439	6.5569	1.0968	7.0529	7.0529	1.1002	1.1002	2.7724	4.2337	2.2215	5.1534
C3	3.9120	2.5465		1.4655	1.3576	2.4974	4.1588	2.6943	4.5428	4.5428	3.2674	3.2674	1.0930	2.1852	2.1113	2.7192
C4	2.5465	3.9120	1.4655		2.4974	1.3576	2.6943	4.1588	3.2674	3.2674	4.5428	4.5428	2.1852	1.0930	2.7192	2.1113
C5	5.0439	1.5098	1.3576	2.4974		3.7433	5.0788	2.1663	5.7057	5.7057	2.1656	2.1656	2.1164	2.7245	1.0933	4.0730
C6	1.5098	5.0439	2.4974	1.3576	3.7433		2.1663	5.0788	2.1656	2.1656	5.7057	5.7057	2.7245	2.1164	4.0730	1.0933
H7	1.0968	6.5569	4.1588	2.6943	5.0788	2.1663		6.8529	1.7781	1.7781	7.1104	7.1104	4.7230	2.4638	4.9519	3.1206
H8	6.5569	1.0968	2.6943	4.1588	2.1663	5.0788	6.8529		7.1104	7.1104	1.7781	1.7781	2.4638	4.7230	3.1206	4.9519
H9	1.1002	7.0529	4.5428	3.2674	5.7057	2.1656	1.7781	7.1104		1.7660	7.5736	7.7768	4.7546	3.5396	5.8577	2.5893
H10	1.1002	7.0529	4.5428	3.2674	5.7057	2.1656	1.7781	7.1104	1.7660		7.7768	7.5736	4.7546	3.5396	5.8577	2.5893
H11	7.0529	1.1002	3.2674	4.5428	2.1656	5.7057	7.1104	1.7781	7.5736	7.7768		1.7660	3.5396	4.7546	2.5893	5.8577
H12	7.0529	1.1002	3.2674	4.5428	2.1656	5.7057	7.1104	1.7781	7.7768	7.5736	1.7660		3.5396	4.7546	2.5893	5.8577
H13	4.2337	2.7724	1.0930	2.1852	2.1164	2.7245	4.7230	2.4638	4.7546	4.7546	3.5396	3.5396		3.1292	3.0795	2.4880
H14	2.7724	4.2337	2.1852	1.0930	2.7245	2.1164	2.4638	4.7230	3.5396	3.5396	4.7546	4.7546	3.1292		2.4880	3.0795
H15	5.1534	2.2215	2.1113	2.7192	1.0933	4.0730	4.9519	3.1206	5.8577	5.8577	2.5893	2.5893	3.0795	2.4880		4.6428
H16	2.2215	5.1534	2.7192	2.1113	4.0730	1.0933	3.1206	4.9519	2.5893	2.5893	5.8577	5.8577	2.4880	3.0795	4.6428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.182	C1	C6	H16	116.249
C2	C5	C3	125.182	C2	C5	H15	116.249
C3	C4	C6	124.371	C3	C4	H14	116.569
C3	C5	H15	118.568	C4	C3	C5	124.371
C4	C3	H13	116.569	C4	C6	H16	118.568
C5	C2	H8	111.436	C5	C2	H11	111.167
C5	C2	H12	111.167	C5	C3	H13	119.060
C6	C1	H7	111.436	C6	C1	H9	111.167
C6	C1	H10	111.167	C6	C4	H14	119.060
H7	C1	H9	108.064	H7	C1	H10	108.064
H8	C2	H11	108.064	H8	C2	H12	108.064
H9	C1	H10	106.750	H11	C2	H12	106.750

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

using model chemistry: B3LYP/SDD

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	-0.687
2	C	-0.687
3	C	-0.190
4	C	-0.190
5	C	-0.160
6	C	-0.160
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207
13	H	0.215
14	H	0.215
15	H	0.203
16	H	0.203

	x	y	z
x	11.306	-4.781	0.000
y	-4.781	14.987	0.000
z	0.000	0.000	5.677

<r²>	295.300
(<r²>)^1/2	17.184

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

using model chemistry: B3LYP/SDD

States and conformations

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