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	hartrees
Energy at 0K	-234.542262
Energy at 298.15K	-234.551655
Nuclear repulsion energy	208.007993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3018	0.00
2	A_g	3146	3010	0.00
3	A_g	3131	2995	0.00
4	A_g	3036	2904	0.00
5	A_g	1755	1679	0.00
6	A_g	1517	1452	0.00
7	A_g	1437	1374	0.00
8	A_g	1370	1311	0.00
9	A_g	1335	1277	0.00
10	A_g	1212	1160	0.00
11	A_g	1133	1084	0.00
12	A_g	943	902	0.00
13	A_g	435	416	0.00
14	A_g	331	317	0.00
15	A_u	3088	2955	47.59
16	A_u	1502	1437	14.23
17	A_u	1067	1020	0.02
18	A_u	1036	991	57.97
19	A_u	767	734	5.69
20	A_u	250	239	1.43
21	A_u	167	160	0.07
22	A_u	105	100	1.73
23	B_g	3088	2954	0.00
24	B_g	1502	1437	0.00
25	B_g	1069	1023	0.00
26	B_g	975	933	0.00
27	B_g	863	826	0.00
28	B_g	339	324	0.00
29	B_g	195	186	0.00
30	B_u	3159	3022	106.79
31	B_u	3149	3013	3.63
32	B_u	3131	2995	15.96
33	B_u	3035	2904	92.66
34	B_u	1718	1643	5.96
35	B_u	1512	1447	20.22
36	B_u	1431	1369	8.15
37	B_u	1346	1287	2.35
38	B_u	1275	1220	3.13
39	B_u	1105	1058	1.35
40	B_u	951	910	33.47
41	B_u	542	519	0.04
42	B_u	137	131	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.125	-2.982	0.000
C2	-1.125	2.982	0.000
C3	0.000	0.726	0.000
C4	0.000	-0.726	0.000
C5	-1.107	1.487	0.000
C6	1.107	-1.487	0.000
H7	0.111	-3.398	0.000
H8	-0.111	3.398	0.000
H9	1.652	-3.375	0.880
H10	1.652	-3.375	-0.880
H11	-1.652	3.375	0.880
H12	-1.652	3.375	-0.880
H13	0.977	1.214	0.000
H14	-0.977	-1.214	0.000
H15	-2.079	0.991	0.000
H16	2.079	-0.991	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3740	3.8747	2.5208	4.9950	1.4951	1.0952	6.4982	1.0989	1.0989	6.9929	6.9929	4.1984	2.7464	5.1041	2.2079
C2	6.3740		2.5208	3.8747	1.4951	4.9950	6.4982	1.0952	6.9929	6.9929	1.0989	1.0989	2.7464	4.1984	2.2079	5.1041
C3	3.8747	2.5208		1.4519	1.3431	2.4743	4.1251	2.6739	4.5083	4.5083	3.2440	3.2440	1.0920	2.1720	2.0963	2.6968
C4	2.5208	3.8747	1.4519		2.4743	1.3431	2.6739	4.1251	3.2440	3.2440	4.5083	4.5083	2.1720	1.0920	2.6968	2.0963
C5	4.9950	1.4951	1.3431	2.4743		3.7073	5.0342	2.1543	5.6594	5.6594	2.1535	2.1535	2.1014	2.7040	1.0918	4.0365
C6	1.4951	4.9950	2.4743	1.3431	3.7073		2.1543	5.0342	2.1535	2.1535	5.6594	5.6594	2.7040	2.1014	4.0365	1.0918
H7	1.0952	6.4982	4.1251	2.6739	5.0342	2.1543		6.7988	1.7747	1.7747	7.0538	7.0538	4.6920	2.4398	4.9052	3.1087
H8	6.4982	1.0952	2.6739	4.1251	2.1543	5.0342	6.7988		7.0538	7.0538	1.7747	1.7747	2.4398	4.6920	3.1087	4.9052
H9	1.0989	6.9929	4.5083	3.2440	5.6594	2.1535	1.7747	7.0538		1.7598	7.5161	7.7194	4.7213	3.5156	5.8110	2.5769
H10	1.0989	6.9929	4.5083	3.2440	5.6594	2.1535	1.7747	7.0538	1.7598		7.7194	7.5161	4.7213	3.5156	5.8110	2.5769
H11	6.9929	1.0989	3.2440	4.5083	2.1535	5.6594	7.0538	1.7747	7.5161	7.7194		1.7598	3.5156	4.7213	2.5769	5.8110
H12	6.9929	1.0989	3.2440	4.5083	2.1535	5.6594	7.0538	1.7747	7.7194	7.5161	1.7598		3.5156	4.7213	2.5769	5.8110
H13	4.1984	2.7464	1.0920	2.1720	2.1014	2.7040	4.6920	2.4398	4.7213	4.7213	3.5156	3.5156		3.1163	3.0645	2.4654
H14	2.7464	4.1984	2.1720	1.0920	2.7040	2.1014	2.4398	4.6920	3.5156	3.5156	4.7213	4.7213	3.1163		2.4654	3.0645
H15	5.1041	2.2079	2.0963	2.6968	1.0918	4.0365	4.9052	3.1087	5.8110	5.8110	2.5769	2.5769	3.0645	2.4654		4.6073
H16	2.2079	5.1041	2.6968	2.0963	4.0365	1.0918	3.1087	4.9052	2.5769	2.5769	5.8110	5.8110	2.4654	3.0645	4.6073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.201	C1	C6	H16	116.320
C2	C5	C3	125.201	C2	C5	H15	116.320
C3	C4	C6	124.513	C3	C4	H14	116.541
C3	C5	H15	118.479	C4	C3	C5	124.513
C4	C3	H13	116.541	C4	C6	H16	118.479
C5	C2	H8	111.616	C5	C2	H11	111.325
C5	C2	H12	111.325	C5	C3	H13	118.946
C6	C1	H7	111.616	C6	C1	H9	111.325
C6	C1	H10	111.325	C6	C4	H14	118.946
H7	C1	H9	107.971	H7	C1	H10	107.971
H8	C2	H11	107.971	H8	C2	H12	107.971
H9	C1	H10	106.402	H11	C2	H12	106.402

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.558	-0.357
2	C	-0.558	-0.362
3	C	-0.131	-0.261
4	C	-0.131	-0.274
5	C	-0.141	0.035
6	C	-0.141	0.039
7	H	0.176	0.109
8	H	0.176	0.111
9	H	0.180	0.109
10	H	0.180	0.109
11	H	0.180	0.110
12	H	0.180	0.110
13	H	0.144	0.169
14	H	0.144	0.173
15	H	0.150	0.091
16	H	0.150	0.090

<r²>	290.415
(<r²>)^1/2	17.042

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

using model chemistry: B3PW91/6-31G*

States and conformations

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