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	hartrees
Energy at 0K	-234.626377
Energy at 298.15K	-234.635997
Nuclear repulsion energy	213.256819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3135	16.54
2	A	3144	3050	7.61
3	A	3128	3034	21.06
4	A	3126	3032	56.78
5	A	3119	3025	3.16
6	A	3101	3008	5.72
7	A	3065	2973	21.05
8	A	3022	2932	17.32
9	A	3014	2923	35.28
10	A	2987	2898	32.44
11	A	1750	1698	1.51
12	A	1715	1663	14.91
13	A	1462	1418	9.78
14	A	1450	1407	5.34
15	A	1437	1394	11.37
16	A	1426	1383	1.31
17	A	1396	1354	1.52
18	A	1359	1318	0.35
19	A	1321	1281	2.21
20	A	1318	1278	0.89
21	A	1300	1261	4.79
22	A	1215	1178	1.24
23	A	1133	1099	5.33
24	A	1109	1076	6.97
25	A	1056	1024	0.28
26	A	1045	1014	5.73
27	A	1030	999	6.18
28	A	1004	974	23.89
29	A	956	927	15.38
30	A	938	910	21.03
31	A	923	895	1.75
32	A	891	865	2.46
33	A	781	757	0.24
34	A	596	578	3.56
35	A	547	531	5.91
36	A	465	451	0.24
37	A	315	306	0.22
38	A	281	272	1.70
39	A	216	209	1.12
40	A	158	154	0.54
41	A	132	128	0.05
42	A	77	74	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	2.780	0.471	0.021
H2	3.032	1.245	-0.725
H3	2.706	0.958	1.007
H4	3.637	-0.226	0.048
C5	1.510	-0.242	-0.343
H6	1.503	-0.751	-1.316
C7	0.411	-0.305	0.418
H8	0.410	0.208	1.389
C9	-0.852	-1.035	0.056
H10	-0.708	-1.593	-0.889
H11	-1.057	-1.811	0.820
C12	-2.090	-0.175	-0.068
H13	-3.031	-0.732	-0.160
C14	-2.127	1.160	-0.083
H15	-3.073	1.698	-0.182
H16	-1.217	1.761	-0.004

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1046	1.1014	1.1048	1.5011	2.2168	2.5239	2.7497	3.9322	4.1534	4.5356	4.9140	5.9376	4.9563	5.9840	4.2000
H2	1.1046		1.7856	1.7685	2.1618	2.5832	3.2523	3.5252	4.5714	4.6973	5.3341	5.3563	6.4030	5.1998	6.1463	4.3406
H3	1.1014	1.7856		1.7851	2.1657	3.1247	2.6843	2.4461	4.1875	4.6636	4.6759	5.0442	6.0939	4.9584	5.9465	4.1298
H4	1.1048	1.7685	1.7851		2.1622	2.5864	3.2475	3.5219	4.5611	4.6495	5.0141	5.7285	6.6907	5.9295	6.9841	5.2448
C5	1.5011	2.1618	2.1657	2.1622		1.0987	1.3382	2.1012	2.5237	2.6535	3.2261	3.6117	4.5718	3.9067	4.9795	3.4003
H6	2.2168	2.5832	3.1247	2.5864	1.0987		2.0975	3.0720	2.7406	2.4037	3.4990	3.8475	4.6799	4.2841	5.3129	3.9283
C7	2.5239	3.2523	2.6843	3.2475	1.3382	2.0975		1.0983	1.5037	2.1491	2.1421	2.5518	3.5171	2.9730	4.0634	2.6636
H8	2.7497	3.5252	2.4461	3.5219	2.1012	3.0720	1.0983		2.2168	3.1111	2.5597	2.9189	3.8889	3.0833	4.1010	2.6454
C9	3.9322	4.5714	4.1875	4.5611	2.5237	2.7406	1.5037	2.2168		1.1064	1.1082	1.5127	2.2110	2.5424	3.5298	2.8204
H10	4.1534	4.6973	4.6636	4.6495	2.6535	2.4037	2.1491	3.1111	1.1064		1.7579	2.1434	2.5830	3.2002	4.1134	3.5053
H11	4.5356	5.3341	4.6759	5.0141	3.2261	3.4990	2.1421	2.5597	1.1082	1.7579		2.1292	2.4542	3.2847	4.1693	3.6695
C12	4.9140	5.3563	5.0442	5.7285	3.6117	3.8475	2.5518	2.9189	1.5127	2.1434	2.1292		1.0974	1.3359	2.1183	2.1250
H13	5.9376	6.4030	6.0939	6.6907	4.5718	4.6799	3.5171	3.8889	2.2110	2.5830	2.4542	1.0974		2.0987	2.4303	3.0875
C14	4.9563	5.1998	4.9584	5.9295	3.9067	4.2841	2.9730	3.0833	2.5424	3.2002	3.2847	1.3359	2.0987		1.0929	1.0934
H15	5.9840	6.1463	5.9465	6.9841	4.9795	5.3129	4.0634	4.1010	3.5298	4.1134	4.1693	2.1183	2.4303	1.0929		1.8660
H16	4.2000	4.3406	4.1298	5.2448	3.4003	3.9283	2.6636	2.6454	2.8204	3.5053	3.6695	2.1250	3.0875	1.0934	1.8660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.149	C1	C5	C7	125.374
H2	C1	H3	108.084	H2	C1	H4	106.341
H2	C1	C5	111.206	H3	C1	H4	108.031
H3	C1	C5	111.719	H4	C1	C5	111.233
C5	C7	H8	118.853	C5	C7	C9	125.160
H6	C5	C7	118.476	C7	C9	H10	109.916
C7	C9	H11	109.258	C7	C9	C12	115.551
H8	C7	C9	115.986	C9	C12	H13	114.859
C9	C12	C14	126.269	H10	C9	H11	105.075
H10	C9	C12	108.850	H11	C9	C12	107.655
C12	C14	H15	121.096	C12	C14	H16	121.709
H13	C12	C14	118.870	H15	C14	H16	117.193

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: B3LYP/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	0.028
2	H	0.032
3	H	0.015
4	H	0.032
5	C	-0.070
6	H	-0.028
7	C	-0.041
8	H	-0.026
9	C	0.088
10	H	0.016
11	H	0.026
12	C	-0.099
13	H	-0.020
14	C	0.026
15	H	0.010
16	H	0.010

	x	y	z	Total
	0.353	-0.308	-0.035	0.470
CHELPG
AIM
ESP

	x	y	z
x	12.860	0.324	-0.794
y	0.324	9.890	0.313
z	-0.794	0.313	7.350

<r²>	237.376
(<r²>)^1/2	15.407

All results from a given calculation for C6H10 (1,4-Hexadiene, (E)-)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)