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	hartrees
Energy at 0K	-234.489056
Energy at 298.15K	-234.498698
Nuclear repulsion energy	214.809685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3116	18.99
2	A	3178	3034	8.21
3	A	3163	3020	23.95
4	A	3159	3016	55.84
5	A	3154	3011	1.87
6	A	3141	2999	3.85
7	A	3110	2969	20.45
8	A	3063	2924	16.43
9	A	3048	2910	31.29
10	A	3024	2887	29.04
11	A	1776	1696	1.23
12	A	1743	1664	13.37
13	A	1500	1432	9.19
14	A	1486	1419	5.89
15	A	1469	1403	10.61
16	A	1451	1385	1.48
17	A	1419	1355	2.29
18	A	1372	1310	0.29
19	A	1334	1274	1.47
20	A	1328	1268	2.27
21	A	1313	1254	3.81
22	A	1221	1165	1.04
23	A	1140	1089	4.67
24	A	1119	1068	6.28
25	A	1064	1016	0.34
26	A	1056	1008	5.74
27	A	1038	991	7.40
28	A	1014	968	27.00
29	A	962	918	16.02
30	A	942	900	24.52
31	A	934	892	2.98
32	A	898	857	2.79
33	A	782	747	0.28
34	A	598	571	4.14
35	A	548	523	6.58
36	A	468	447	0.22
37	A	325	310	0.34
38	A	282	269	1.76
39	A	216	206	1.13
40	A	160	153	0.64
41	A	137	130	0.05
42	A	79	75	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.755	0.467	0.024
H2	3.007	1.231	-0.719
H3	2.670	0.955	0.997
H4	3.606	-0.221	0.064
C5	1.496	-0.248	-0.341
H6	1.493	-0.760	-1.303
C7	0.400	-0.306	0.414
H8	0.393	0.210	1.374
C9	-0.855	-1.036	0.052
H10	-0.712	-1.581	-0.889
H11	-1.057	-1.810	0.806
C12	-2.079	-0.168	-0.063
H13	-3.024	-0.703	-0.140
C14	-2.085	1.162	-0.085
H15	-3.009	1.721	-0.176
H16	-1.165	1.733	-0.021

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0950	1.0922	1.0952	1.4936	2.2053	2.5094	2.7331	3.9107	4.1292	4.5092	4.8765	5.8987	4.8913	5.9031	4.1197
H2	1.0950		1.7703	1.7553	2.1484	2.5697	3.2317	3.5010	4.5443	4.6660	5.3005	5.3156	6.3601	5.1323	6.0611	4.2597
H3	1.0922	1.7703		1.7697	2.1492	3.1022	2.6619	2.4258	4.1575	4.6295	4.6452	4.9941	6.0388	4.8815	5.8501	4.0434
H4	1.0952	1.7553	1.7697		2.1488	2.5742	3.2261	3.4968	4.5347	4.6261	4.9822	5.6866	6.6505	5.8588	6.8990	5.1564
C5	1.4936	2.1484	2.1492	2.1488		1.0901	1.3320	2.0900	2.5104	2.6366	3.2055	3.5865	4.5471	3.8571	4.9198	3.3328
H6	2.2053	2.5697	3.1022	2.5742	1.0901		2.0853	3.0526	2.7248	2.3883	3.4719	3.8267	4.6642	4.2401	5.2628	3.8631
C7	2.5094	3.2317	2.6619	3.2261	1.3320	2.0853		1.0900	1.4960	2.1355	2.1304	2.5283	3.4911	2.9293	4.0105	2.6071
H8	2.7331	3.5010	2.4258	3.4968	2.0900	3.0526	1.0900		2.2033	3.0903	2.5503	2.8838	3.8468	3.0288	4.0323	2.5865
C9	3.9107	4.5443	4.1575	4.5347	2.5104	2.7248	1.4960	2.2033		1.0977	1.0992	1.5049	2.2027	2.5220	3.5062	2.7870
H10	4.1292	4.6660	4.6295	4.6261	2.6366	2.3883	2.1355	3.0903	1.0977		1.7455	2.1329	2.5843	3.1711	4.0858	3.4561
H11	4.5092	5.3005	4.6452	4.9822	3.2055	3.4719	2.1304	2.5503	1.0992	1.7455		2.1202	2.4468	3.2678	4.1521	3.6395
C12	4.8765	5.3156	4.9941	5.6866	3.5865	3.8267	2.5283	2.8838	1.5049	2.1329	2.1202		1.0887	1.3294	2.1085	2.1096
H13	5.8987	6.3601	6.0388	6.6505	4.5471	4.6642	3.4911	3.8468	2.2027	2.5843	2.4468	1.0887		2.0881	2.4242	3.0667
C14	4.8913	5.1323	4.8815	5.8588	3.8571	4.2401	2.9293	3.0288	2.5220	3.1711	3.2678	1.3294	2.0881		1.0842	1.0854
H15	5.9031	6.0611	5.8501	6.8990	4.9198	5.2628	4.0105	4.0323	3.5062	4.0858	4.1521	2.1085	2.4242	1.0842		1.8513
H16	4.1197	4.2597	4.0434	5.1564	3.3328	3.8631	2.6071	2.5865	2.7870	3.4561	3.6395	2.1096	3.0667	1.0854	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.328	C1	C5	C7	125.166
H2	C1	H3	108.075	H2	C1	H4	106.537
H2	C1	C5	111.247	H3	C1	H4	108.010
H3	C1	C5	111.489	H4	C1	C5	111.272
C5	C7	H8	118.956	C5	C7	C9	125.067
H6	C5	C7	118.506	C7	C9	H10	109.888
C7	C9	H11	109.400	C7	C9	C12	114.815
H8	C7	C9	115.978	C9	C12	H13	115.329
C9	C12	C14	125.581	H10	C9	H11	105.220
H10	C9	C12	109.069	H11	C9	C12	107.997
C12	C14	H15	121.422	C12	C14	H16	121.432
H13	C12	C14	119.090	H15	C14	H16	117.144

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

using model chemistry: B1B95/6-31G**

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	-0.396
2	H	0.132
3	H	0.125
4	H	0.132
5	C	-0.087
6	H	0.099
7	C	-0.084
8	H	0.103
9	C	-0.285
10	H	0.131
11	H	0.132
12	C	-0.067
13	H	0.104
14	C	-0.262
15	H	0.109
16	H	0.113

	x	y	z	Total
	0.333	-0.283	-0.030	0.438
CHELPG
AIM
ESP

	x	y	z
x	12.154	0.311	-0.813
y	0.311	9.294	0.297
z	-0.813	0.297	6.812

<r²>	232.956
(<r²>)^1/2	15.263

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

using model chemistry: B1B95/6-31G**

States and conformations

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