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	hartrees
Energy at 0K	-233.015245
Energy at 298.15K	-233.025272
Nuclear repulsion energy	214.236259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3384	3081	21.69
2	A	3305	3009	10.64
3	A	3291	2997	44.63
4	A	3287	2993	25.39
5	A	3285	2991	6.39
6	A	3242	2952	19.26
7	A	3209	2922	31.51
8	A	3188	2903	19.04
9	A	3158	2875	45.46
10	A	3148	2867	39.90
11	A	1885	1717	1.30
12	A	1838	1674	21.47
13	A	1589	1447	11.41
14	A	1576	1435	7.24
15	A	1574	1434	6.68
16	A	1554	1415	4.37
17	A	1521	1385	3.63
18	A	1489	1356	2.47
19	A	1433	1305	1.92
20	A	1423	1296	1.91
21	A	1418	1291	4.04
22	A	1318	1200	2.04
23	A	1221	1112	5.04
24	A	1183	1077	7.64
25	A	1160	1056	4.56
26	A	1127	1026	12.31
27	A	1107	1008	2.81
28	A	1094	996	35.50
29	A	1062	967	56.93
30	A	1029	937	3.05
31	A	976	889	1.33
32	A	961	875	2.34
33	A	848	772	0.45
34	A	639	582	5.66
35	A	590	538	8.15
36	A	495	450	0.47
37	A	338	308	0.21
38	A	303	276	1.98
39	A	227	207	0.82
40	A	168	153	0.58
41	A	141	128	0.10
42	A	83	75	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	2.778	0.474	0.017
H2	3.016	1.236	-0.728
H3	2.701	0.959	0.990
H4	3.620	-0.222	0.047
C5	1.506	-0.243	-0.340
H6	1.500	-0.752	-1.299
C7	0.420	-0.294	0.416
H8	0.420	0.217	1.374
C9	-0.843	-1.032	0.061
H10	-0.700	-1.584	-0.870
H11	-1.042	-1.786	0.829
C12	-2.083	-0.177	-0.072
H13	-3.008	-0.734	-0.176
C14	-2.140	1.146	-0.081
H15	-3.086	1.659	-0.187
H16	-1.256	1.762	0.010

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0922	1.0895	1.0922	1.5033	2.2065	2.5119	2.7325	3.9216	4.1373	4.5118	4.9048	5.9136	4.9646	5.9858	4.2347
H2	1.0922		1.7686	1.7576	2.1489	2.5645	3.2234	3.4923	4.5449	4.6668	5.2935	5.3315	6.3618	5.1972	6.1404	4.3673
H3	1.0895	1.7686		1.7681	2.1543	3.0997	2.6649	2.4292	4.1693	4.6358	4.6440	5.0299	6.0674	4.9614	5.9468	4.1549
H4	1.0922	1.7576	1.7681		2.1490	2.5661	3.2217	3.4915	4.5354	4.6209	4.9786	5.7036	6.6508	5.9210	6.9680	5.2637
C5	1.5033	2.1489	2.1543	2.1490		1.0858	1.3243	2.0803	2.5099	2.6352	3.1997	3.5991	4.5432	3.9099	4.9721	3.4306
H6	2.2065	2.5645	3.0997	2.5661	1.0858		2.0780	3.0412	2.7234	2.3905	3.4723	3.8305	4.6456	4.2822	5.2989	3.9535
C7	2.5119	3.2234	2.6649	3.2217	1.3243	2.0780		1.0853	1.5049	2.1384	2.1290	2.5523	3.5060	2.9789	4.0580	2.6833
H8	2.7325	3.4923	2.4292	3.4915	2.0803	3.0412	1.0853		2.2082	3.0875	2.5386	2.9167	3.8799	3.0873	4.0995	2.6561
C9	3.9216	4.5449	4.1693	4.5354	2.5099	2.7234	1.5049	2.2082		1.0924	1.0945	1.5117	2.1979	2.5389	3.5115	2.8244
H10	4.1373	4.6668	4.6358	4.6209	2.6352	2.3905	2.1384	3.0875	1.0924		1.7450	2.1286	2.5558	3.1865	4.0837	3.5044
H11	4.5118	5.2935	4.6440	4.9786	3.1997	3.4723	2.1290	2.5386	1.0945	1.7450		2.1174	2.4454	3.2606	4.1324	3.6474
C12	4.9048	5.3315	5.0299	5.7036	3.5991	3.8305	2.5523	2.9167	1.5117	2.1286	2.1174		1.0850	1.3246	2.0951	2.1093
H13	5.9136	6.3618	6.0674	6.6508	4.5432	4.6456	3.5060	3.8799	2.1979	2.5558	2.4454	1.0850		2.0734	2.3943	3.0552
C14	4.9646	5.1972	4.9614	5.9210	3.9099	4.2822	2.9789	3.0873	2.5389	3.1865	3.2606	1.3246	2.0734		1.0811	1.0809
H15	5.9858	6.1404	5.9468	6.9680	4.9721	5.2989	4.0580	4.0995	3.5115	4.0837	4.1324	2.0951	2.3943	1.0811		1.8433
H16	4.2347	4.3673	4.1549	5.2637	3.4306	3.9535	2.6833	2.6561	2.8244	3.5044	3.6474	2.1093	3.0552	1.0809	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.983	C1	C5	C7	125.215
H2	C1	H3	108.321	H2	C1	H4	107.147
H2	C1	C5	110.782	H3	C1	H4	108.272
H3	C1	C5	111.378	H4	C1	C5	110.792
C5	C7	H8	119.052	C5	C7	C9	124.909
H6	C5	C7	118.802	C7	C9	H10	109.819
C7	C9	H11	108.952	C7	C9	C12	115.580
H8	C7	C9	116.035	C9	C12	H13	114.661
C9	C12	C14	126.931	H10	C9	H11	105.861
H10	C9	C12	108.581	H11	C9	C12	107.592
C12	C14	H15	120.793	C12	C14	H16	122.211
H13	C12	C14	118.406	H15	C14	H16	116.995

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

using model chemistry: HF/aug-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	0.236
2	H	0.054
3	H	-0.139
4	H	0.050
5	C	-0.044
6	H	-0.481
7	C	1.107
8	H	-0.515
9	C	0.022
10	H	-0.088
11	H	0.056
12	C	0.336
13	H	-0.444
14	C	0.469
15	H	-0.321
16	H	-0.297

	x	y	z	Total
	0.321	-0.304	-0.058	0.446
CHELPG
AIM
ESP

	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>	236.833
(<r²>)^1/2	15.389

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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