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	hartrees
Energy at 0K	-39.834066
Energy at 298.15K	-39.843922
Nuclear repulsion energy	115.197632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3125	35.66
2	A'	3126	3046	31.73
3	A'	3109	3029	7.58
4	A'	3096	3017	24.62
5	A'	3086	3007	26.70
6	A'	3074	2996	61.62
7	A'	2988	2912	30.89
8	A'	2958	2883	53.07
9	A'	1690	1647	24.26
10	A'	1635	1593	8.56
11	A'	1530	1491	8.43
12	A'	1504	1466	6.25
13	A'	1461	1424	1.81
14	A'	1433	1397	7.97
15	A'	1385	1350	13.90
16	A'	1343	1308	4.74
17	A'	1319	1286	0.09
18	A'	1297	1264	1.03
19	A'	1199	1169	6.70
20	A'	1095	1067	1.88
21	A'	1051	1025	1.78
22	A'	955	930	2.74
23	A'	881	859	3.48
24	A'	566	551	3.03
25	A'	466	454	0.35
26	A'	307	299	0.54
27	A'	149	145	0.61
28	A"	3073	2995	57.63
29	A"	2986	2909	28.61
30	A"	1526	1487	9.07
31	A"	1288	1255	0.36
32	A"	1115	1087	1.67
33	A"	1055	1029	44.74
34	A"	999	973	19.39
35	A"	946	922	52.18
36	A"	890	867	2.87
37	A"	779	759	9.00
38	A"	647	630	1.45
39	A"	299	292	2.29
40	A"	238	232	0.48
41	A"	166	161	1.34
42	A"	111	108	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	0.034	4.046	0.000
H2	1.490	2.896	0.000
C3	0.407	3.024	0.000
H4	-1.516	2.129	0.000
C5	-0.436	1.957	0.000
H6	1.078	0.376	0.000
C7	0.000	0.548	0.000
H8	-1.937	-0.296	0.000
C9	-0.862	-0.507	0.000
H10	-0.965	-2.462	0.876
H11	-0.965	-2.462	-0.876
C12	-0.492	-1.985	0.000
H13	1.186	-3.388	0.000
H14	1.519	-1.889	-0.888
H15	1.519	-1.889	0.888
C16	1.023	-2.303	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8554	1.0878	2.4650	2.1413	3.8158	3.4980	4.7680	4.6402	6.6423	6.6423	6.0539	7.5232	6.1824	6.1824	6.4254
H2	1.8554		1.0904	3.1025	2.1431	2.5540	2.7810	4.6832	4.1370	5.9589	5.9589	5.2684	6.2921	4.8673	4.8673	5.2200
C3	1.0878	1.0904		2.1214	1.3604	2.7321	2.5094	4.0641	3.7524	5.7229	5.7229	5.0894	6.4599	5.1155	5.1155	5.3626
H4	2.4650	3.1025	2.1214		1.0934	3.1309	2.1905	2.4611	2.7159	4.7063	4.7063	4.2396	6.1436	5.1137	5.1137	5.1078
C5	2.1413	2.1431	1.3604	1.0934		2.1892	1.4748	2.7067	2.5004	4.5359	4.5359	3.9423	5.5861	4.4052	4.4052	4.5028
H6	3.8158	2.5540	2.7321	3.1309	2.1892		1.0916	3.0886	2.1315	3.6049	3.6049	2.8353	3.7658	2.4727	2.4727	2.6791
C7	3.4980	2.7810	2.5094	2.1905	1.4748	1.0916		2.1127	1.3625	3.2803	3.2803	2.5805	4.1113	3.0063	3.0063	3.0289
H8	4.7680	4.6832	4.0641	2.4611	2.7067	3.0886	2.1127		1.0952	2.5306	2.5306	2.2227	4.3950	3.9082	3.9082	3.5764
C9	4.6402	4.1370	3.7524	2.7159	2.5004	2.1315	1.3625	1.0952		2.1448	2.1448	1.5236	3.5352	2.8934	2.8934	2.6039
H10	6.6423	5.9589	5.7229	4.7063	4.5359	3.6049	3.2803	2.5306	2.1448		1.7515	1.1038	2.5005	3.1007	2.5500	2.1787
H11	6.6423	5.9589	5.7229	4.7063	4.5359	3.6049	3.2803	2.5306	2.1448	1.7515		1.1038	2.5005	2.5500	3.1007	2.1787
C12	6.0539	5.2684	5.0894	4.2396	3.9423	2.8353	2.5805	2.2227	1.5236	1.1038	1.1038		2.1877	2.2012	2.2012	1.5485
H13	7.5232	6.2921	6.4599	6.1436	5.5861	3.7658	4.1113	4.3950	3.5352	2.5005	2.5005	2.1877		1.7744	1.7744	1.0978
H14	6.1824	4.8673	5.1155	5.1137	4.4052	2.4727	3.0063	3.9082	2.8934	3.1007	2.5500	2.2012	1.7744		1.7768	1.0984
H15	6.1824	4.8673	5.1155	5.1137	4.4052	2.4727	3.0063	3.9082	2.8934	2.5500	3.1007	2.2012	1.7744	1.7768		1.0984
C16	6.4254	5.2200	5.3626	5.1078	4.5028	2.6791	3.0289	3.5764	2.6039	2.1787	2.1787	1.5485	1.0978	1.0984	1.0984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.816	H1	C3	C5	121.611
H2	C3	C5	121.574	C3	C5	H4	119.255
C3	C5	C7	124.478	H4	C5	C7	116.268
C5	C7	H6	116.288	C5	C7	C9	123.535
H6	C7	C9	120.176	C7	C9	H8	118.140
C7	C9	C12	126.691	H8	C9	C12	115.169
C9	C12	H10	108.377	C9	C12	H11	108.377
C9	C12	C16	115.893	H10	C12	H11	105.012
H10	C12	C16	109.313	H11	C12	C16	109.313
C12	C16	H13	110.357	C12	C16	H14	111.394
C12	C16	H15	111.394	H13	C16	H14	107.791
H13	C16	H15	107.791	H14	C16	H15	107.961

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

using model chemistry: B3LYP/CEP-121G

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	H	0.118
2	H	0.130
3	C	-0.499
4	H	0.123
5	C	0.133
6	H	0.145
7	C	-0.047
8	H	0.131
9	C	-0.175
10	H	0.145
11	H	0.145
12	C	-0.314
13	H	0.144
14	H	0.151
15	H	0.151
16	C	-0.483

	x	y	z	Total
	-0.194	-0.793	0.000	0.817
CHELPG
AIM
ESP

	x	y	z
x	10.424	2.368	0.000
y	2.368	17.154	0.000
z	0.000	0.000	6.475

<r²>	205.434
(<r²>)^1/2	14.333

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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