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	hartrees
Energy at 0K	-39.885137
Energy at 298.15K	-39.894646
Nuclear repulsion energy	116.255030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3110	29.29
2	A	3125	3029	12.46
3	A	3109	3014	60.89
4	A	3108	3013	54.50
5	A	3100	3006	4.76
6	A	3082	2988	9.35
7	A	3048	2955	35.68
8	A	3014	2922	24.11
9	A	3001	2909	46.80
10	A	2981	2889	43.41
11	A	1711	1658	1.35
12	A	1680	1628	16.91
13	A	1504	1458	9.93
14	A	1492	1446	6.56
15	A	1481	1436	10.08
16	A	1439	1395	2.38
17	A	1420	1377	2.95
18	A	1363	1322	1.50
19	A	1324	1283	2.26
20	A	1314	1273	2.64
21	A	1308	1268	4.28
22	A	1218	1180	1.64
23	A	1126	1091	4.09
24	A	1095	1062	7.14
25	A	1060	1028	1.41
26	A	1035	1003	7.58
27	A	1021	990	11.90
28	A	998	967	38.06
29	A	953	923	8.46
30	A	919	891	39.59
31	A	903	875	2.22
32	A	879	852	2.23
33	A	765	741	0.27
34	A	591	573	5.62
35	A	537	521	8.04
36	A	456	442	0.36
37	A	309	300	0.29
38	A	274	266	1.88
39	A	208	202	1.03
40	A	155	150	0.63
41	A	126	122	0.05
42	A	75	73	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	2.776	0.445	0.020
H2	3.027	1.222	-0.718
H3	2.706	0.920	1.006
H4	3.623	-0.257	0.039
C5	1.488	-0.262	-0.348
H6	1.471	-0.761	-1.322
C7	0.391	-0.321	0.426
H8	0.400	0.182	1.398
C9	-0.889	-1.047	0.063
H10	-0.752	-1.594	-0.883
H11	-1.098	-1.819	0.822
C12	-2.127	-0.163	-0.054
H13	-3.078	-0.702	-0.111
C14	-2.140	1.178	-0.102
H15	-3.075	1.729	-0.194
H16	-1.222	1.763	-0.057

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1000	1.0970	1.1001	1.5152	2.2274	2.5381	2.7597	3.9576	4.1740	4.5585	4.9420	5.9668	4.9722	5.9945	4.2108
H2	1.1000		1.7791	1.7647	2.1697	2.5921	3.2614	3.5297	4.5924	4.7155	5.3510	5.3786	6.4294	5.2039	6.1456	4.3341
H3	1.0970	1.7791		1.7785	2.1715	3.1264	2.6899	2.4528	4.2051	4.6742	4.6911	5.0655	6.1097	4.9775	5.9593	4.1556
H4	1.1001	1.7647	1.7785		2.1698	2.5961	3.2558	3.5255	4.5807	4.6666	5.0338	5.7520	6.7171	5.9407	6.9903	5.2503
C5	1.5152	2.1697	2.1715	2.1698		1.0948	1.3440	2.1049	2.5366	2.6602	3.2372	3.6288	4.5929	3.9114	4.9812	3.3960
H6	2.2274	2.5921	3.1264	2.5961	1.0948		2.1019	3.0722	2.7512	2.4138	3.5096	3.8619	4.7074	4.2766	5.3047	3.9019
C7	2.5381	3.2614	2.6899	3.2558	1.3440	2.1019		1.0944	1.5157	2.1547	2.1490	2.5687	3.5306	2.9887	4.0746	2.6795
H8	2.7597	3.5297	2.4528	3.5255	2.1049	3.0722	1.0944		2.2260	3.1126	2.5654	2.9351	3.8926	3.1132	4.1235	2.6922
C9	3.9576	4.5924	4.2051	4.5807	2.5366	2.7512	1.5157	2.2260		1.1018	1.1034	1.5258	2.2224	2.5580	3.5429	2.8324
H10	4.1740	4.7155	4.6742	4.6666	2.6602	2.4138	2.1547	3.1126	1.1018		1.7551	2.1514	2.6082	3.1978	4.1133	3.4896
H11	4.5585	5.3510	4.6911	5.0338	3.2372	3.5096	2.1490	2.5654	1.1034	1.7551		2.1379	2.4575	3.3055	4.1877	3.6913
C12	4.9420	5.3786	5.0655	5.7520	3.6288	3.8619	2.5687	2.9351	1.5258	2.1514	2.1379		1.0938	1.3426	2.1213	2.1289
H13	5.9668	6.4294	6.1097	6.7171	4.5929	4.7074	3.5306	3.8926	2.2224	2.6082	2.4575	1.0938		2.1014	2.4330	3.0863
C14	4.9722	5.2039	4.9775	5.9407	3.9114	4.2766	2.9887	3.1132	2.5580	3.1978	3.3055	1.3426	2.1014		1.0893	1.0895
H15	5.9945	6.1456	5.9593	6.9903	4.9812	5.3047	4.0746	4.1235	3.5429	4.1133	4.1877	2.1213	2.4330	1.0893		1.8584
H16	4.2108	4.3341	4.1556	5.2503	3.3960	3.9019	2.6795	2.6922	2.8324	3.4896	3.6913	2.1289	3.0863	1.0895	1.8584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.241	C1	C5	C7	125.066
H2	C1	H3	108.151	H2	C1	H4	106.665
H2	C1	C5	111.140	H3	C1	H4	108.089
H3	C1	C5	111.465	H4	C1	C5	111.137
C5	C7	H8	119.005	C5	C7	C9	124.889
H6	C5	C7	118.692	C7	C9	H10	109.797
C7	C9	H11	109.261	C7	C9	C12	115.248
H8	C7	C9	116.105	C9	C12	H13	115.078
C9	C12	C14	126.077	H10	C9	H11	105.483
H10	C9	C12	108.858	H11	C9	C12	107.729
C12	C14	H15	121.100	C12	C14	H16	121.827
H13	C12	C14	118.842	H15	C14	H16	117.071

All results from a given calculation for C₆H₁₀ (1,4-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	C	-0.596
2	H	0.168
3	H	0.176
4	H	0.167
5	C	-0.095
6	H	0.166
7	C	-0.111
8	H	0.176
9	C	-0.378
10	H	0.174
11	H	0.159
12	C	-0.042
13	H	0.160
14	C	-0.439
15	H	0.151
16	H	0.164

	x	y	z	Total
	0.314	-0.299	-0.042	0.435
CHELPG
AIM
ESP

	x	y	z
x	13.320	0.244	-0.883
y	0.244	10.493	0.151
z	-0.883	0.151	8.036

<r²>	192.837
(<r²>)^1/2	13.887

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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