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	hartrees
Energy at 0K	-234.497146
Energy at 298.15K	-234.506782
Nuclear repulsion energy	214.526096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3119	18.12
2	A	3174	3036	7.47
3	A	3161	3023	24.90
4	A	3154	3018	56.58
5	A	3148	3012	1.13
6	A	3134	2998	4.47
7	A	3105	2970	17.16
8	A	3060	2927	12.42
9	A	3044	2912	34.81
10	A	3022	2891	27.58
11	A	1763	1686	1.36
12	A	1726	1651	19.54
13	A	1491	1427	13.20
14	A	1478	1414	7.75
15	A	1461	1398	14.86
16	A	1444	1381	1.48
17	A	1412	1351	3.37
18	A	1368	1309	0.21
19	A	1329	1272	1.15
20	A	1324	1266	1.73
21	A	1309	1252	2.87
22	A	1217	1164	1.36
23	A	1137	1088	5.18
24	A	1116	1067	6.82
25	A	1061	1015	0.91
26	A	1052	1006	6.66
27	A	1030	985	10.91
28	A	1004	961	38.76
29	A	959	917	20.04
30	A	942	901	33.08
31	A	931	890	2.87
32	A	895	857	3.35
33	A	782	748	0.49
34	A	597	571	5.89
35	A	547	523	9.22
36	A	467	447	0.37
37	A	323	309	0.43
38	A	282	270	2.19
39	A	214	205	1.25
40	A	160	153	0.65
41	A	136	130	0.06
42	A	80	76	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	2.762	0.468	0.022
H2	3.013	1.231	-0.723
H3	2.678	0.959	0.995
H4	3.611	-0.222	0.062
C5	1.501	-0.247	-0.341
H6	1.496	-0.762	-1.302
C7	0.403	-0.302	0.415
H8	0.397	0.217	1.374
C9	-0.852	-1.034	0.056
H10	-0.707	-1.582	-0.884
H11	-1.053	-1.805	0.813
C12	-2.080	-0.173	-0.066
H13	-3.021	-0.715	-0.150
C14	-2.100	1.159	-0.085
H15	-3.031	1.707	-0.182
H16	-1.187	1.742	-0.012

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0952	1.0926	1.0953	1.4946	2.2067	2.5126	2.7359	3.9138	4.1302	4.5109	4.8853	5.9054	4.9121	5.9277	4.1493
H2	1.0952		1.7713	1.7568	2.1484	2.5701	3.2333	3.5026	4.5463	4.6660	5.3014	5.3234	6.3654	5.1528	6.0867	4.2898
H3	1.0926	1.7713		1.7706	2.1501	3.1037	2.6647	2.4283	4.1607	4.6306	4.6465	5.0044	6.0489	4.9025	5.8769	4.0697
H4	1.0953	1.7568	1.7706		2.1487	2.5745	3.2289	3.4995	4.5364	4.6252	4.9826	5.6932	6.6541	5.8779	6.9213	5.1851
C5	1.4946	2.1484	2.1501	2.1487		1.0905	1.3342	2.0918	2.5123	2.6366	3.2064	3.5924	4.5501	3.8744	4.9380	3.3599
H6	2.2067	2.5701	3.1037	2.5745	1.0905		2.0870	3.0544	2.7259	2.3875	3.4729	3.8295	4.6619	4.2550	5.2769	3.8900
C7	2.5126	3.2333	2.6647	3.2289	1.3342	2.0870		1.0906	1.4965	2.1351	2.1302	2.5323	3.4947	2.9407	4.0226	2.6238
H8	2.7359	3.5026	2.4283	3.4995	2.0918	3.0544	1.0906		2.2052	3.0913	2.5505	2.8917	3.8568	3.0416	4.0487	2.5989
C9	3.9138	4.5463	4.1607	4.5364	2.5123	2.7259	1.4965	2.2052		1.0978	1.0992	1.5050	2.2023	2.5275	3.5096	2.7969
H10	4.1302	4.6660	4.6306	4.6252	2.6366	2.3875	2.1351	3.0913	1.0978		1.7467	2.1312	2.5781	3.1774	4.0882	3.4701
H11	4.5109	5.3014	4.6465	4.9826	3.2064	3.4729	2.1302	2.5505	1.0992	1.7467		2.1190	2.4472	3.2691	4.1511	3.6437
C12	4.8853	5.3234	5.0044	5.6932	3.5924	3.8295	2.5323	2.8917	1.5050	2.1312	2.1190		1.0891	1.3324	2.1096	2.1136
H13	5.9054	6.3654	6.0489	6.6541	4.5501	4.6619	3.4947	3.8568	2.2023	2.5781	2.4472	1.0891		2.0892	2.4216	3.0691
C14	4.9121	5.1528	4.9025	5.8779	3.8744	4.2550	2.9407	3.0416	2.5275	3.1774	3.2691	1.3324	2.0892		1.0845	1.0857
H15	5.9277	6.0867	5.8769	6.9213	4.9380	5.2769	4.0226	4.0487	3.5096	4.0882	4.1511	2.1096	2.4216	1.0845		1.8527
H16	4.1493	4.2898	4.0697	5.1851	3.3599	3.8900	2.6238	2.5989	2.7969	3.4701	3.6437	2.1136	3.0691	1.0857	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.339	C1	C5	C7	125.209
H2	C1	H3	108.119	H2	C1	H4	106.649
H2	C1	C5	111.167	H3	C1	H4	108.049
H3	C1	C5	111.468	H4	C1	C5	111.191
C5	C7	H8	118.897	C5	C7	C9	125.038
H6	C5	C7	118.452	C7	C9	H10	109.823
C7	C9	H11	109.353	C7	C9	C12	115.062
H8	C7	C9	116.065	C9	C12	H13	115.257
C9	C12	C14	125.828	H10	C9	H11	105.316
H10	C9	C12	108.927	H11	C9	C12	107.896
C12	C14	H15	121.241	C12	C14	H16	121.535
H13	C12	C14	118.914	H15	C14	H16	117.223

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

using model chemistry: B1B95/6-31+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
1	C	-0.712
2	H	0.167
3	H	0.160
4	H	0.166
5	C	-0.021
6	H	0.135
7	C	0.102
8	H	0.139
9	C	-0.489
10	H	0.163
11	H	0.169
12	C	-0.040
13	H	0.140
14	C	-0.370
15	H	0.142
16	H	0.147

	x	y	z	Total
	0.360	-0.320	-0.058	0.485
CHELPG
AIM
ESP

	x	y	z
x	13.251	0.162	-0.815
y	0.162	10.619	0.128
z	-0.815	0.128	8.543

<r²>	234.523
(<r²>)^1/2	15.314

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

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

States and conformations

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