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	hartrees
Energy at 0K	-232.932214
Energy at 298.15K	-232.941993
Nuclear repulsion energy	207.917455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3334	3002	0.00
2	A_g	3332	3000	0.00
3	A_g	3283	2956	0.00
4	A_g	3186	2869	0.00
5	A_g	1894	1705	0.00
6	A_g	1645	1481	0.00
7	A_g	1574	1417	0.00
8	A_g	1493	1344	0.00
9	A_g	1449	1304	0.00
10	A_g	1297	1168	0.00
11	A_g	1187	1069	0.00
12	A_g	1025	923	0.00
13	A_g	463	417	0.00
14	A_g	360	325	0.00
15	A_u	3250	2927	97.72
16	A_u	1632	1470	21.77
17	A_u	1196	1077	1.97
18	A_u	1137	1023	108.75
19	A_u	874	787	5.30
20	A_u	245	221	2.37
21	A_u	169	152	0.47
22	A_u	110	99	2.19
23	B_g	3250	2927	0.00
24	B_g	1633	1470	0.00
25	B_g	1198	1079	0.00
26	B_g	1090	981	0.00
27	B_g	984	886	0.00
28	B_g	369	332	0.00
29	B_g	193	174	0.00
30	B_u	3345	3012	120.17
31	B_u	3328	2997	26.90
32	B_u	3283	2956	55.26
33	B_u	3185	2868	150.08
34	B_u	1828	1646	2.61
35	B_u	1642	1478	28.02
36	B_u	1571	1415	9.73
37	B_u	1466	1320	4.68
38	B_u	1398	1259	0.08
39	B_u	1193	1074	4.04
40	B_u	1015	914	21.00
41	B_u	589	530	0.30
42	B_u	152	137	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	-2.996	0.000
C2	-1.130	2.996	0.000
C3	0.000	0.736	0.000
C4	0.000	-0.736	0.000
C5	-1.106	1.488	0.000
C6	1.106	-1.488	0.000
H7	0.128	-3.409	0.000
H8	-0.128	3.409	0.000
H9	1.651	-3.375	0.874
H10	1.651	-3.375	-0.874
H11	-1.651	3.375	0.874
H12	-1.651	3.375	-0.874
H13	0.966	1.214	0.000
H14	-0.966	-1.214	0.000
H15	-2.068	1.002	0.000
H16	2.068	-1.002	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4041	3.8991	2.5270	5.0108	1.5079	1.0836	6.5275	1.0862	1.0862	7.0065	7.0065	4.2134	2.7507	5.1195	2.2041
C2	6.4041		2.5270	3.8991	1.5079	5.0108	6.5275	1.0836	7.0065	7.0065	1.0862	1.0862	2.7507	4.2134	2.2041	5.1195
C3	3.8991	2.5270		1.4713	1.3376	2.4838	4.1466	2.6764	4.5155	4.5155	3.2338	3.2338	1.0777	2.1757	2.0850	2.7011
C4	2.5270	3.8991	1.4713		2.4838	1.3376	2.6764	4.1466	3.2338	3.2338	4.5155	4.5155	2.1757	1.0777	2.7011	2.0850
C5	5.0108	1.5079	1.3376	2.4838		3.7084	5.0504	2.1552	5.6585	5.6585	2.1498	2.1498	2.0894	2.7061	1.0784	4.0341
C6	1.5079	5.0108	2.4838	1.3376	3.7084		2.1552	5.0504	2.1498	2.1498	5.6585	5.6585	2.7061	2.0894	4.0341	1.0784
H7	1.0836	6.5275	4.1466	2.6764	5.0504	2.1552		6.8228	1.7566	1.7566	7.0679	7.0679	4.6984	2.4522	4.9272	3.0918
H8	6.5275	1.0836	2.6764	4.1466	2.1552	5.0504	6.8228		7.0679	7.0679	1.7566	1.7566	2.4522	4.6984	3.0918	4.9272
H9	1.0862	7.0065	4.5155	3.2338	5.6585	2.1498	1.7566	7.0679		1.7486	7.5148	7.7155	4.7218	3.5045	5.8098	2.5635
H10	1.0862	7.0065	4.5155	3.2338	5.6585	2.1498	1.7566	7.0679	1.7486		7.7155	7.5148	4.7218	3.5045	5.8098	2.5635
H11	7.0065	1.0862	3.2338	4.5155	2.1498	5.6585	7.0679	1.7566	7.5148	7.7155		1.7486	3.5045	4.7218	2.5635	5.8098
H12	7.0065	1.0862	3.2338	4.5155	2.1498	5.6585	7.0679	1.7566	7.7155	7.5148	1.7486		3.5045	4.7218	2.5635	5.8098
H13	4.2134	2.7507	1.0777	2.1757	2.0894	2.7061	4.6984	2.4522	4.7218	4.7218	3.5045	3.5045		3.1025	3.0411	2.4749
H14	2.7507	4.2134	2.1757	1.0777	2.7061	2.0894	2.4522	4.6984	3.5045	3.5045	4.7218	4.7218	3.1025		2.4749	3.0411
H15	5.1195	2.2041	2.0850	2.7011	1.0784	4.0341	4.9272	3.0918	5.8098	5.8098	2.5635	2.5635	3.0411	2.4749		4.5958
H16	2.2041	5.1195	2.7011	2.0850	4.0341	1.0784	3.0918	4.9272	2.5635	2.5635	5.8098	5.8098	2.4749	3.0411	4.5958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.159	C1	C6	H16	115.913
C2	C5	C3	125.159	C2	C5	H15	115.913
C3	C4	C6	124.251	C3	C4	H14	116.350
C3	C5	H15	118.928	C4	C3	C5	124.251
C4	C3	H13	116.350	C4	C6	H16	118.928
C5	C2	H8	111.484	C5	C2	H11	110.890
C5	C2	H12	110.890	C5	C3	H13	119.399
C6	C1	H7	111.484	C6	C1	H9	110.890
C6	C1	H10	110.890	C6	C4	H14	119.399
H7	C1	H9	108.104	H7	C1	H10	108.104
H8	C2	H11	108.104	H8	C2	H12	108.104
H9	C1	H10	107.205	H11	C2	H12	107.205

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

using model chemistry: HF/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	-0.621
2	C	-0.621
3	C	-0.153
4	C	-0.153
5	C	-0.150
6	C	-0.150
7	H	0.181
8	H	0.181
9	H	0.186
10	H	0.186
11	H	0.186
12	H	0.186
13	H	0.189
14	H	0.189
15	H	0.180
16	H	0.180

	x	y	z
x	11.553	-4.714	0.000
y	-4.714	13.456	0.000
z	0.000	0.000	5.592

<r²>	292.622
(<r²>)^1/2	17.106

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

using model chemistry: HF/SDD

States and conformations

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