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	hartrees
Energy at 0K	-234.555462
Energy at 298.15K	-234.564873
Nuclear repulsion energy	207.689811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	3034	0.00
2	A_g	3133	3023	0.00
3	A_g	3125	3016	0.00
4	A_g	3024	2919	0.00
5	A_g	1747	1686	0.00
6	A_g	1460	1409	0.00
7	A_g	1392	1343	0.00
8	A_g	1337	1291	0.00
9	A_g	1310	1264	0.00
10	A_g	1198	1156	0.00
11	A_g	1129	1090	0.00
12	A_g	927	895	0.00
13	A_g	435	420	0.00
14	A_g	330	318	0.00
15	A_u	3085	2977	35.45
16	A_u	1444	1394	13.90
17	A_u	1043	1007	0.00
18	A_u	1025	990	54.29
19	A_u	768	741	5.11
20	A_u	252	243	1.54
21	A_u	167	161	0.04
22	A_u	104	101	1.93
23	B_g	3085	2977	0.00
24	B_g	1445	1394	0.00
25	B_g	1046	1009	0.00
26	B_g	966	932	0.00
27	B_g	861	831	0.00
28	B_g	340	328	0.00
29	B_g	195	188	0.00
30	B_u	3146	3036	96.59
31	B_u	3138	3028	4.21
32	B_u	3125	3016	6.54
33	B_u	3024	2918	91.17
34	B_u	1709	1649	7.45
35	B_u	1454	1403	24.06
36	B_u	1385	1337	7.08
37	B_u	1317	1271	2.50
38	B_u	1243	1199	2.20
39	B_u	1093	1055	0.16
40	B_u	940	908	40.63
41	B_u	539	520	0.04
42	B_u	136	132	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	-2.982	0.000
C2	-1.128	2.982	0.000
C3	0.000	0.726	0.000
C4	0.000	-0.726	0.000
C5	-1.108	1.489	0.000
C6	1.108	-1.489	0.000
H7	0.112	-3.404	0.000
H8	-0.112	3.404	0.000
H9	1.662	-3.376	0.883
H10	1.662	-3.376	-0.883
H11	-1.662	3.376	0.883
H12	-1.662	3.376	-0.883
H13	0.982	1.217	0.000
H14	-0.982	-1.217	0.000
H15	-2.085	0.987	0.000
H16	2.085	-0.987	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3770	3.8763	2.5223	4.9993	1.4935	1.1004	6.5057	1.1042	1.1042	6.9990	6.9990	4.2022	2.7510	5.1065	2.2129
C2	6.3770		2.5223	3.8763	1.4935	4.9993	6.5057	1.1004	6.9990	6.9990	1.1042	1.1042	2.7510	4.2022	2.2129	5.1065
C3	3.8763	2.5223		1.4526	1.3454	2.4770	4.1320	2.6803	4.5129	4.5129	3.2496	3.2496	1.0980	2.1778	2.1011	2.6983
C4	2.5223	3.8763	1.4526		2.4770	1.3454	2.6803	4.1320	3.2496	3.2496	4.5129	4.5129	2.1778	1.0980	2.6983	2.1011
C5	4.9993	1.4935	1.3454	2.4770		3.7122	5.0430	2.1590	5.6671	5.6671	2.1554	2.1554	2.1080	2.7093	1.0980	4.0404
C6	1.4935	4.9993	2.4770	1.3454	3.7122		2.1590	5.0430	2.1554	2.1554	5.6671	5.6671	2.7093	2.1080	4.0404	1.0980
H7	1.1004	6.5057	4.1320	2.6803	5.0430	2.1590		6.8121	1.7840	1.7840	7.0634	7.0634	4.7029	2.4452	4.9099	3.1203
H8	6.5057	1.1004	2.6803	4.1320	2.1590	5.0430	6.8121		7.0634	7.0634	1.7840	1.7840	2.4452	4.7029	3.1203	4.9099
H9	1.1042	6.9990	4.5129	3.2496	5.6671	2.1554	1.7840	7.0634		1.7663	7.5248	7.7294	4.7263	3.5252	5.8178	2.5818
H10	1.1042	6.9990	4.5129	3.2496	5.6671	2.1554	1.7840	7.0634	1.7663		7.7294	7.5248	4.7263	3.5252	5.8178	2.5818
H11	6.9990	1.1042	3.2496	4.5129	2.1554	5.6671	7.0634	1.7840	7.5248	7.7294		1.7663	3.5252	4.7263	2.5818	5.8178
H12	6.9990	1.1042	3.2496	4.5129	2.1554	5.6671	7.0634	1.7840	7.7294	7.5248	1.7663		3.5252	4.7263	2.5818	5.8178
H13	4.2022	2.7510	1.0980	2.1778	2.1080	2.7093	4.7029	2.4452	4.7263	4.7263	3.5252	3.5252		3.1284	3.0756	2.4647
H14	2.7510	4.2022	2.1778	1.0980	2.7093	2.1080	2.4452	4.7029	3.5252	3.5252	4.7263	4.7263	3.1284		2.4647	3.0756
H15	5.1065	2.2129	2.1011	2.6983	1.0980	4.0404	4.9099	3.1203	5.8178	5.8178	2.5818	2.5818	3.0756	2.4647		4.6131
H16	2.2129	5.1065	2.6983	2.1011	4.0404	1.0980	3.1203	4.9099	2.5818	2.5818	5.8178	5.8178	2.4647	3.0756	4.6131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.294	C1	C6	H16	116.449
C2	C5	C3	125.294	C2	C5	H15	116.449
C3	C4	C6	124.529	C3	C4	H14	116.574
C3	C5	H15	118.257	C4	C3	C5	124.529
C4	C3	H13	116.574	C4	C6	H16	118.257
C5	C2	H8	111.786	C5	C2	H11	111.263
C5	C2	H12	111.263	C5	C3	H13	118.897
C6	C1	H7	111.786	C6	C1	H9	111.263
C6	C1	H10	111.263	C6	C4	H14	118.897
H7	C1	H9	108.033	H7	C1	H10	108.033
H8	C2	H11	108.033	H8	C2	H12	108.033
H9	C1	H10	106.222	H11	C2	H12	106.222

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.031
2	C	-0.031
3	C	0.014
4	C	0.014
5	C	-0.129
6	C	-0.129
7	H	0.038
8	H	0.038
9	H	0.056
10	H	0.056
11	H	0.056
12	H	0.056
13	H	-0.007
14	H	-0.007
15	H	0.002
16	H	0.002

<r²>	291.158
(<r²>)^1/2	17.063

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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