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	hartrees
Energy at 0K	-233.015691
Energy at 298.15K	-233.025813
Nuclear repulsion energy	213.329669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3071	21.10
2	A'	3335	3016	18.87
3	A'	3319	3001	6.66
4	A'	3306	2989	15.59
5	A'	3294	2978	20.26
6	A'	3247	2936	52.83
7	A'	3182	2877	26.99
8	A'	3161	2858	46.76
9	A'	1888	1707	29.34
10	A'	1811	1637	12.07
11	A'	1630	1474	3.45
12	A'	1604	1451	1.83
13	A'	1577	1426	1.29
14	A'	1548	1399	6.26
15	A'	1505	1361	17.69
16	A'	1453	1314	4.51
17	A'	1428	1291	0.35
18	A'	1403	1269	0.01
19	A'	1281	1158	6.17
20	A'	1168	1056	0.93
21	A'	1118	1011	3.18
22	A'	1021	923	0.78
23	A'	941	851	1.70
24	A'	607	548	1.91
25	A'	498	450	0.42
26	A'	329	298	1.06
27	A'	160	145	0.78
28	A"	3249	2938	51.14
29	A"	3181	2876	20.99
30	A"	1620	1465	6.66
31	A"	1399	1265	0.71
32	A"	1207	1091	3.64
33	A"	1141	1032	51.00
34	A"	1091	986	27.26
35	A"	1053	952	50.45
36	A"	965	873	1.70
37	A"	828	749	5.80
38	A"	690	624	3.80
39	A"	318	288	1.80
40	A"	240	217	0.95
41	A"	160	145	1.22
42	A"	108	98	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	-0.132	3.957	0.000
H2	1.358	2.887	0.000
C3	0.283	2.965	0.000
H4	-1.565	2.016	0.000
C5	-0.494	1.890	0.000
H6	1.071	0.387	0.000
C7	0.000	0.509	0.000
H8	-1.865	-0.387	0.000
C9	-0.797	-0.553	0.000
H10	-0.841	-2.482	0.866
H11	-0.841	-2.482	-0.866
C12	-0.387	-2.003	0.000
H13	1.297	-3.349	0.000
H14	1.596	-1.861	-0.879
H15	1.596	-1.861	0.879
C16	1.115	-2.279	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8338	1.0750	2.4125	2.0980	3.7665	3.4506	4.6764	4.5585	6.5347	6.5347	5.9646	7.4437	6.1323	6.1323	6.3588
H2	1.8338		1.0771	3.0499	2.1026	2.5160	2.7384	4.5934	4.0588	5.8654	5.8654	5.1911	6.2357	4.8346	4.8346	5.1713
C3	1.0750	1.0771		2.0780	1.3264	2.6953	2.4727	3.9810	3.6802	5.6284	5.6284	5.0124	6.3945	5.0782	5.0782	5.3093
H4	2.4125	3.0499	2.0780		1.0789	3.0988	2.1733	2.4216	2.6819	4.6372	4.6372	4.1880	6.0808	5.0794	5.0794	5.0625
C5	2.0980	2.1026	1.3264	1.0789		2.1694	1.4671	2.6578	2.4620	4.4701	4.4701	3.8941	5.5365	4.3832	4.3832	4.4684
H6	3.7665	2.5160	2.6953	3.0988	2.1694		1.0776	3.0357	2.0909	3.5545	3.5545	2.7990	3.7427	2.4706	2.4706	2.6664
C7	3.4506	2.7384	2.4727	2.1733	1.4671	1.0776		2.0684	1.3274	3.2246	3.2246	2.5406	4.0695	2.9892	2.9892	3.0020
H8	4.6764	4.5934	3.9810	2.4216	2.6578	3.0357	2.0684		1.0808	2.4870	2.4870	2.1897	4.3324	3.8628	3.8628	3.5292
C9	4.5585	4.0588	3.6802	2.6819	2.4620	2.0909	1.3274	1.0808		2.1144	2.1144	1.5063	3.4928	2.8650	2.8650	2.5751
H10	6.5347	5.8654	5.6284	4.6372	4.4701	3.5545	3.2246	2.4870	2.1144		1.7321	1.0891	2.4647	3.0608	2.5147	2.1484
H11	6.5347	5.8654	5.6284	4.6372	4.4701	3.5545	3.2246	2.4870	2.1144	1.7321		1.0891	2.4647	2.5147	3.0608	2.1484
C12	5.9646	5.1911	5.0124	4.1880	3.8941	2.7990	2.5406	2.1897	1.5063	1.0891	1.0891		2.1558	2.1731	2.1731	1.5264
H13	7.4437	6.2357	6.3945	6.0808	5.5365	3.7427	4.0695	4.3324	3.4928	2.4647	2.4647	2.1558		1.7533	1.7533	1.0853
H14	6.1323	4.8346	5.0782	5.0794	4.3832	2.4706	2.9892	3.8628	2.8650	3.0608	2.5147	2.1731	1.7533		1.7579	1.0856
H15	6.1323	4.8346	5.0782	5.0794	4.3832	2.4706	2.9892	3.8628	2.8650	2.5147	3.0608	2.1731	1.7533	1.7579		1.0856
C16	6.3588	5.1713	5.3093	5.0625	4.4684	2.6664	3.0020	3.5292	2.5751	2.1484	2.1484	1.5264	1.0853	1.0856	1.0856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.880	H1	C3	C5	121.415
H2	C3	C5	121.705	C3	C5	H4	119.157
C3	C5	C7	124.465	H4	C5	C7	116.378
C5	C7	H6	116.132	C5	C7	C9	123.449
H6	C7	C9	120.419	C7	C9	H8	118.033
C7	C9	C12	127.315	H8	C9	C12	114.652
C9	C12	H10	108.034	C9	C12	H11	108.034
C9	C12	C16	116.231	H10	C12	H11	105.354
H10	C12	C16	109.317	H11	C12	C16	109.317
C12	C16	H13	110.123	C12	C16	H14	111.491
C12	C16	H15	111.491	H13	C16	H14	107.728
H13	C16	H15	107.728	H14	C16	H15	108.124

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: HF/6-31+G**

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	H	0.145	0.163	0.188
2	H	0.136	0.179	0.203
3	C	-0.218	-0.457	-0.490
4	H	0.149	0.100	0.151
5	C	-0.278	-0.006	-0.085
6	H	0.151	0.128	0.165
7	C	-0.052	-0.088	-0.127
8	H	0.141	0.137	0.141
9	C	-0.029	-0.301	-0.281
10	H	0.134	-0.036	-0.006
11	H	0.134	-0.036	-0.006
12	C	-0.341	0.280	0.204
13	H	0.134	0.023	0.041
14	H	0.133	0.023	0.045
15	H	0.133	0.023	0.045
16	C	-0.470	-0.133	-0.188

	x	y	z	Total
	-0.151	-0.747	0.000	0.762
CHELPG
AIM
ESP	-0.131	-0.665	0.000	0.678

	x	y	z
x	9.804	2.355	0.000
y	2.355	15.970	0.000
z	0.000	0.000	7.403

<r²>	250.158
(<r²>)^1/2	15.816

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)