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	hartrees
Energy at 0K	-233.073387
Energy at 298.15K	-233.083408
HF Energy	-233.073387
Nuclear repulsion energy	215.112027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3043	21.15
2	A	3291	2977	8.20
3	A	3273	2961	41.52
4	A	3271	2959	29.91
5	A	3266	2954	6.06
6	A	3224	2916	17.78
7	A	3191	2887	30.35
8	A	3171	2869	18.17
9	A	3150	2850	44.17
10	A	3136	2837	36.49
11	A	1879	1700	1.20
12	A	1835	1660	22.09
13	A	1610	1456	10.57
14	A	1597	1445	5.33
15	A	1593	1441	9.00
16	A	1568	1418	3.93
17	A	1538	1392	3.46
18	A	1499	1356	3.06
19	A	1445	1307	2.08
20	A	1434	1297	2.38
21	A	1430	1294	3.45
22	A	1329	1202	1.97
23	A	1228	1111	4.92
24	A	1188	1074	6.41
25	A	1175	1063	5.58
26	A	1139	1030	10.40
27	A	1112	1006	10.26
28	A	1106	1000	27.42
29	A	1072	969	57.47
30	A	1038	939	3.22
31	A	972	880	1.01
32	A	967	875	2.63
33	A	855	774	0.49
34	A	643	582	5.99
35	A	596	539	7.58
36	A	495	448	0.44
37	A	340	307	0.21
38	A	303	274	2.01
39	A	228	207	0.79
40	A	167	151	0.55
41	A	141	128	0.09
42	A	84	76	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	2.772	0.473	0.016
H2	3.015	1.217	-0.735
H3	2.693	0.971	0.974
H4	3.608	-0.218	0.061
C5	1.504	-0.246	-0.336
H6	1.503	-0.767	-1.280
C7	0.421	-0.285	0.411
H8	0.415	0.238	1.354
C9	-0.838	-1.025	0.064
H10	-0.696	-1.580	-0.858
H11	-1.032	-1.772	0.831
C12	-2.078	-0.178	-0.070
H13	-2.994	-0.737	-0.171
C14	-2.141	1.137	-0.083
H15	-3.082	1.642	-0.191
H16	-1.266	1.753	0.005

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0852	1.0825	1.0852	1.5001	2.1973	2.5020	2.7204	3.9091	4.1244	4.4916	4.8946	5.8946	4.9585	5.9733	4.2363
H2	1.0852		1.7566	1.7453	2.1415	2.5533	3.2093	3.4758	4.5291	4.6491	5.2693	5.3223	6.3436	5.1971	6.1357	4.3773
H3	1.0825	1.7566		1.7562	2.1470	3.0846	2.6561	2.4223	4.1567	4.6207	4.6277	5.0170	6.0467	4.9503	5.9289	4.1499
H4	1.0852	1.7453	1.7562		2.1417	2.5558	3.2073	3.4746	4.5187	4.6074	4.9534	5.6878	6.6263	5.9078	6.9481	5.2577
C5	1.5001	2.1415	2.1470	2.1417		1.0784	1.3160	2.0672	2.4999	2.6254	3.1807	3.5922	4.5271	3.9058	4.9611	3.4326
H6	2.1973	2.5533	3.0846	2.5558	1.0784		2.0648	3.0217	2.7115	2.3823	3.4484	3.8253	4.6314	4.2811	5.2921	3.9579
C7	2.5020	3.2093	2.6561	3.2073	1.3160	2.0648		1.0781	1.5012	2.1303	2.1210	2.5469	3.4931	2.9704	4.0423	2.6759
H8	2.7204	3.4758	2.4223	3.4746	2.0672	3.0217	1.0781		2.1981	3.0721	2.5315	2.9016	3.8599	3.0669	4.0727	2.6346
C9	3.9091	4.5291	4.1567	4.5187	2.4999	2.7115	1.5012	2.1981		1.0857	1.0879	1.5081	2.1877	2.5283	3.4949	2.8117
H10	4.1244	4.6491	4.6207	4.6074	2.6254	2.3823	2.1303	3.0721	1.0857		1.7331	2.1208	2.5422	3.1731	4.0645	3.4901
H11	4.4916	5.2693	4.6277	4.9534	3.1807	3.4484	2.1210	2.5315	1.0879	1.7331		2.1092	2.4343	3.2443	4.1112	3.6280
C12	4.8946	5.3223	5.0170	5.6878	3.5922	3.8253	2.5469	2.9016	1.5081	2.1208	2.1092		1.0775	1.3160	2.0817	2.0959
H13	5.8946	6.3436	6.0467	6.6263	4.5271	4.6314	3.4931	3.8599	2.1877	2.5422	2.4343	1.0775		2.0603	2.3804	3.0355
C14	4.9585	5.1971	4.9503	5.9078	3.9058	4.2811	2.9704	3.0669	2.5283	3.1731	3.2443	1.3160	2.0603		1.0737	1.0736
H15	5.9733	6.1357	5.9289	6.9481	4.9611	5.2921	4.0423	4.0727	3.4949	4.0645	4.1112	2.0817	2.3804	1.0737		1.8297
H16	4.2363	4.3773	4.1499	5.2577	3.4326	3.9579	2.6759	2.6346	2.8117	3.4901	3.6280	2.0959	3.0355	1.0736	1.8297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.929	C1	C5	C7	125.239
H2	C1	H3	108.266	H2	C1	H4	107.054
H2	C1	C5	110.835	H3	C1	H4	108.226
H3	C1	C5	111.451	H4	C1	C5	110.850
C5	C7	H8	119.086	C5	C7	C9	124.969
H6	C5	C7	118.832	C7	C9	H10	109.832
C7	C9	H11	108.966	C7	C9	C12	115.637
H8	C7	C9	115.941	C9	C12	H13	114.563
C9	C12	C14	126.959	H10	C9	H11	105.755
H10	C9	C12	108.604	H11	C9	C12	107.576
C12	C14	H15	120.846	C12	C14	H16	122.272
H13	C12	C14	118.477	H15	C14	H16	116.881

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.005
2	H	0.236
3	H	0.310
4	H	0.381
5	C	-0.578
6	H	0.769
7	C	-0.985
8	H	0.620
9	C	-0.358
10	H	0.218
11	H	0.016
12	C	0.769
13	H	0.486
14	C	-2.040
15	H	0.527
16	H	0.636

	x	y	z	Total
	0.318	-0.306	-0.052	0.444
CHELPG
AIM
ESP

	x	y	z
x	13.121	0.008	-0.775
y	0.008	10.707	0.068
z	-0.775	0.068	8.861

<r²>	235.555
(<r²>)^1/2	15.348

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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