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	hartrees
Energy at 0K	-234.572827
Energy at 298.15K	-234.582436
Nuclear repulsion energy	214.495427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3106	22.08
2	A	3145	3028	11.08
3	A	3131	3014	23.59
4	A	3131	3014	71.33
5	A	3123	3007	1.85
6	A	3107	2991	5.72
7	A	3075	2960	25.04
8	A	3035	2922	17.78
9	A	3024	2912	37.32
10	A	3003	2891	32.71
11	A	1755	1689	1.33
12	A	1720	1655	15.13
13	A	1506	1450	13.29
14	A	1493	1437	8.40
15	A	1477	1422	15.00
16	A	1447	1393	2.92
17	A	1422	1369	3.90
18	A	1375	1324	0.28
19	A	1340	1290	0.90
20	A	1331	1281	2.06
21	A	1321	1272	1.94
22	A	1232	1186	1.11
23	A	1142	1100	4.51
24	A	1117	1075	6.72
25	A	1069	1029	0.23
26	A	1054	1015	5.50
27	A	1033	994	12.68
28	A	1005	968	38.42
29	A	965	929	12.86
30	A	933	898	31.87
31	A	927	892	7.42
32	A	896	862	3.63
33	A	781	752	0.39
34	A	600	577	6.00
35	A	546	525	9.13
36	A	467	450	0.32
37	A	314	302	0.39
38	A	281	271	2.01
39	A	210	202	1.11
40	A	157	151	0.66
41	A	133	128	0.07
42	A	76	73	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	2.761	0.466	0.027
H2	3.006	1.256	-0.693
H3	2.695	0.922	1.018
H4	3.612	-0.225	0.031
C5	1.494	-0.234	-0.347
H6	1.480	-0.710	-1.329
C7	0.407	-0.320	0.417
H8	0.411	0.160	1.397
C9	-0.854	-1.036	0.045
H10	-0.716	-1.574	-0.903
H11	-1.059	-1.820	0.790
C12	-2.079	-0.166	-0.062
H13	-3.024	-0.704	-0.140
C14	-2.095	1.163	-0.078
H15	-3.026	1.715	-0.166
H16	-1.181	1.747	-0.014

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0962	1.0931	1.0963	1.4952	2.2055	2.5123	2.7376	3.9153	4.1371	4.5169	4.8822	5.9047	4.9070	5.9234	4.1457
H2	1.0962		1.7706	1.7561	2.1511	2.5693	3.2359	3.5077	4.5502	4.6806	5.3091	5.3182	6.3651	5.1392	6.0727	4.2708
H3	1.0931	1.7706		1.7700	2.1546	3.1065	2.6717	2.4373	4.1687	4.6425	4.6542	5.0140	6.0572	4.9195	5.8955	4.0952
H4	1.0963	1.7561	1.7700		2.1512	2.5748	3.2293	3.5015	4.5392	4.6280	4.9935	5.6920	6.6552	5.8743	6.9183	5.1834
C5	1.4952	2.1511	2.1546	2.1512		1.0915	1.3312	2.0904	2.5124	2.6434	3.2133	3.5852	4.5472	3.8607	4.9256	3.3458
H6	2.2055	2.5693	3.1065	2.5748	1.0915		2.0860	3.0547	2.7283	2.3976	3.4882	3.8169	4.6582	4.2252	5.2474	3.8536
C7	2.5123	3.2359	2.6717	3.2293	1.3312	2.0860		1.0913	1.4975	2.1390	2.1305	2.5365	3.4971	2.9503	4.0330	2.6424
H8	2.7376	3.5077	2.4373	3.5015	2.0904	3.0547	1.0913		2.2044	3.0928	2.5396	2.9041	3.8609	3.0759	4.0831	2.6545
C9	3.9153	4.5502	4.1687	4.5392	2.5124	2.7283	1.4975	2.2044		1.0987	1.1003	1.5064	2.2027	2.5281	3.5113	2.8035
H10	4.1371	4.6806	4.6425	4.6280	2.6434	2.3976	2.1390	3.0928	1.0987		1.7447	2.1329	2.5820	3.1738	4.0861	3.4695
H11	4.5169	5.3091	4.6542	4.9935	3.2133	3.4882	2.1305	2.5396	1.1003	1.7447		2.1220	2.4435	3.2750	4.1568	3.6590
C12	4.8822	5.3182	5.0140	5.6920	3.5852	3.8169	2.5365	2.9041	1.5064	2.1329	2.1220		1.0903	1.3289	2.1081	2.1139
H13	5.9047	6.3651	6.0572	6.6552	4.5472	4.6582	3.4971	3.8609	2.2027	2.5820	2.4435	1.0903		2.0864	2.4193	3.0695
C14	4.9070	5.1392	4.9195	5.8743	3.8607	4.2252	2.9503	3.0759	2.5281	3.1738	3.2750	1.3289	2.0864		1.0858	1.0865
H15	5.9234	6.0727	5.8955	6.9183	4.9256	5.2474	4.0330	4.0831	3.5113	4.0861	4.1568	2.1081	2.4193	1.0858		1.8511
H16	4.1457	4.2708	4.0952	5.1834	3.3458	3.8536	2.6424	2.6545	2.8035	3.4695	3.6590	2.1139	3.0695	1.0865	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.122	C1	C5	C7	125.357
H2	C1	H3	107.951	H2	C1	H4	106.449
H2	C1	C5	111.283	H3	C1	H4	107.886
H3	C1	C5	111.753	H4	C1	C5	111.284
C5	C7	H8	118.952	C5	C7	C9	125.185
H6	C5	C7	118.521	C7	C9	H10	110.002
C7	C9	H11	109.234	C7	C9	C12	115.214
H8	C7	C9	115.863	C9	C12	H13	115.104
C9	C12	C14	126.042	H10	C9	H11	105.007
H10	C9	C12	108.908	H11	C9	C12	107.968
C12	C14	H15	121.299	C12	C14	H16	121.808
H13	C12	C14	118.852	H15	C14	H16	116.891

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

using model chemistry: B3PW91/6-311G*

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	-0.682
2	H	0.228
3	H	0.225
4	H	0.228
5	C	-0.171
6	H	0.194
7	C	-0.209
8	H	0.200
9	C	-0.485
10	H	0.232
11	H	0.233
12	C	-0.180
13	H	0.197
14	C	-0.440
15	H	0.213
16	H	0.217

	x	y	z	Total
	0.321	-0.284	-0.051	0.431
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>	234.236
(<r²>)^1/2	15.305

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

using model chemistry: B3PW91/6-311G*

States and conformations

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