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	hartrees
Energy at 0K	-234.391150
Energy at 298.15K	-234.382574
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3113	21.30
2	A	3166	3040	7.62
3	A	3143	3018	25.48
4	A	3143	3018	64.67
5	A	3135	3011	3.28
6	A	3113	2990	9.14
7	A	3077	2955	26.52
8	A	3031	2911	22.43
9	A	3031	2910	34.51
10	A	2998	2879	35.38
11	A	1760	1691	1.16
12	A	1731	1662	13.28
13	A	1523	1463	7.93
14	A	1511	1451	5.31
15	A	1498	1439	8.04
16	A	1466	1408	1.84
17	A	1443	1385	2.19
18	A	1387	1332	1.35
19	A	1349	1295	2.26
20	A	1340	1287	3.14
21	A	1331	1278	4.21
22	A	1237	1188	1.15
23	A	1147	1101	4.18
24	A	1118	1074	6.57
25	A	1080	1037	0.25
26	A	1055	1013	4.62
27	A	1040	998	7.42
28	A	1016	976	24.74
29	A	973	935	10.90
30	A	940	902	28.94
31	A	924	887	1.57
32	A	900	864	2.16
33	A	782	751	0.24
34	A	599	576	3.77
35	A	547	525	5.84
36	A	466	448	0.21
37	A	315	302	0.27
38	A	280	269	1.61
39	A	215	206	1.04
40	A	158	151	0.55
41	A	130	125	0.04
42	A	77	74	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	2.776	0.471	0.026
H2	3.027	1.247	-0.710
H3	2.698	0.948	1.009
H4	3.629	-0.222	0.052
C5	1.507	-0.242	-0.344
H6	1.503	-0.741	-1.316
C7	0.410	-0.309	0.415
H8	0.406	0.194	1.384
C9	-0.854	-1.038	0.049
H10	-0.711	-1.579	-0.899
H11	-1.054	-1.820	0.800
C12	-2.091	-0.171	-0.060
H13	-3.031	-0.720	-0.130
C14	-2.117	1.161	-0.084
H15	-3.052	1.708	-0.171
H16	-1.207	1.753	-0.026

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0985	1.0954	1.0986	1.5022	2.2112	2.5214	2.7462	3.9312	4.1496	4.5296	4.9098	5.9302	4.9426	5.9611	4.1849
H2	1.0985		1.7751	1.7608	2.1587	2.5770	3.2453	3.5161	4.5666	4.6896	5.3232	5.3497	6.3953	5.1818	6.1195	4.3180
H3	1.0954	1.7751		1.7747	2.1600	3.1118	2.6769	2.4423	4.1811	4.6528	4.6672	5.0326	6.0748	4.9418	5.9186	4.1193
H4	1.0986	1.7608	1.7747		2.1591	2.5808	3.2403	3.5124	4.5565	4.6458	5.0044	5.7208	6.6810	5.9111	6.9573	5.2241
C5	1.5022	2.1587	2.1600	2.1591		1.0920	1.3355	2.0951	2.5220	2.6485	3.2182	3.6091	4.5678	3.8940	4.9607	3.3828
H6	2.2112	2.5770	3.1118	2.5808	1.0920		2.0918	3.0604	2.7391	2.4035	3.4893	3.8487	4.6861	4.2702	5.2963	3.9020
C7	2.5214	3.2453	2.6769	3.2403	1.3355	2.0918		1.0917	1.5046	2.1443	2.1390	2.5493	3.5084	2.9657	4.0492	2.6575
H8	2.7462	3.5161	2.4423	3.5124	2.0951	3.0604	1.0917		2.2107	3.0991	2.5550	2.9069	3.8653	3.0745	4.0820	2.6497
C9	3.9312	4.5666	4.1811	4.5565	2.5220	2.7391	1.5046	2.2107		1.1007	1.1024	1.5140	2.2076	2.5394	3.5240	2.8145
H10	4.1496	4.6896	4.6528	4.6458	2.6485	2.4035	2.1443	3.0991	1.1007		1.7498	2.1418	2.5903	3.1855	4.1001	3.4800
H11	4.5296	5.3232	4.6672	5.0044	3.2182	3.4893	2.1390	2.5550	1.1024	1.7498		2.1285	2.4460	3.2858	4.1686	3.6705
C12	4.9098	5.3497	5.0326	5.7208	3.6091	3.8487	2.5493	2.9069	1.5140	2.1418	2.1285		1.0910	1.3332	2.1138	2.1182
H13	5.9302	6.3953	6.0748	6.6810	4.5678	4.6861	3.5084	3.8653	2.2076	2.5903	2.4460	1.0910		2.0923	2.4284	3.0751
C14	4.9426	5.1818	4.9418	5.9111	3.8940	4.2702	2.9657	3.0745	2.5394	3.1855	3.2858	1.3332	2.0923		1.0867	1.0870
H15	5.9611	6.1195	5.9186	6.9573	4.9607	5.2963	4.0492	4.0820	3.5240	4.1001	4.1686	2.1138	2.4284	1.0867		1.8511
H16	4.1849	4.3180	4.1193	5.2241	3.3828	3.9020	2.6575	2.6497	2.8145	3.4800	3.6705	2.1182	3.0751	1.0870	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.040	C1	C5	C7	125.282
H2	C1	H3	108.021	H2	C1	H4	106.528
H2	C1	C5	111.261	H3	C1	H4	107.971
H3	C1	C5	111.555	H4	C1	C5	111.287
C5	C7	H8	119.017	C5	C7	C9	125.143
H6	C5	C7	118.678	C7	C9	H10	109.817
C7	C9	H11	109.294	C7	C9	C12	115.243
H8	C7	C9	115.840	C9	C12	H13	114.897
C9	C12	C14	126.110	H10	C9	H11	105.173
H10	C9	C12	108.975	H11	C9	C12	107.844
C12	C14	H15	121.407	C12	C14	H16	121.818
H13	C12	C14	118.991	H15	C14	H16	116.773

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

using model chemistry: G3B3

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	CHELPG	ESP
1	C	-0.487	-0.021	-0.270
2	H	0.155	0.026	0.091
3	H	0.152	0.025	0.085
4	H	0.154	0.020	0.084
5	C	-0.092	-0.105	-0.034
6	H	0.119	0.093	0.101
7	C	-0.087	-0.264	-0.260
8	H	0.122	0.127	0.153
9	C	-0.343	0.267	0.011
10	H	0.152	-0.028	0.042
11	H	0.149	-0.031	0.045
12	C	-0.062	-0.102	-0.010
13	H	0.123	0.078	0.075
14	C	-0.330	-0.364	-0.456
15	H	0.134	0.142	0.167
16	H	0.141	0.137	0.175

	x	y	z	Total
	0.311	-0.281	-0.026	0.420
CHELPG	0.306	-0.249	-0.006	0.394
AIM
ESP	0.321	-0.278	-0.027	0.425

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	236.235
(<r²>)^1/2	15.370

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

using model chemistry: G3B3

States and conformations

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