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	hartrees
Energy at 0K	-233.216993
Energy at 298.15K	-233.226629
Nuclear repulsion energy	214.956447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3130	15.80
2	A	3101	3038	6.74
3	A	3086	3024	20.54
4	A	3081	3018	42.08
5	A	3070	3007	11.19
6	A	3060	2998	1.76
7	A	3037	2976	14.82
8	A	2971	2911	13.89
9	A	2968	2908	26.38
10	A	2932	2873	24.57
11	A	1749	1713	1.30
12	A	1707	1672	12.89
13	A	1473	1443	15.54
14	A	1460	1430	11.99
15	A	1444	1415	21.79
16	A	1418	1389	3.26
17	A	1400	1371	11.33
18	A	1346	1318	0.89
19	A	1310	1283	0.86
20	A	1302	1275	1.92
21	A	1289	1263	0.21
22	A	1205	1180	1.21
23	A	1137	1114	9.45
24	A	1132	1109	0.70
25	A	1058	1037	1.12
26	A	1051	1030	3.98
27	A	1011	991	10.86
28	A	978	958	35.55
29	A	964	944	28.23
30	A	942	923	8.05
31	A	932	913	31.52
32	A	898	879	7.22
33	A	783	767	0.53
34	A	599	587	6.97
35	A	547	536	9.69
36	A	472	463	0.20
37	A	322	316	0.68
38	A	283	277	2.56
39	A	219	215	1.78
40	A	161	158	0.79
41	A	146	143	0.11
42	A	75	74	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	2.736	0.462	0.023
H2	3.003	1.221	-0.737
H3	2.635	0.976	0.995
H4	3.602	-0.224	0.092
C5	1.491	-0.260	-0.337
H6	1.492	-0.801	-1.298
C7	0.383	-0.304	0.414
H8	0.364	0.244	1.371
C9	-0.862	-1.036	0.056
H10	-0.709	-1.591	-0.896
H11	-1.070	-1.823	0.815
C12	-2.074	-0.165	-0.064
H13	-3.037	-0.691	-0.137
C14	-2.045	1.171	-0.090
H15	-2.957	1.769	-0.182
H16	-1.093	1.713	-0.031

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1068	1.1043	1.1070	1.4845	2.2111	2.5060	2.7368	3.8980	4.1142	4.5093	4.8518	5.8897	4.8352	5.8452	4.0294
H2	1.1068		1.7875	1.7710	2.1546	2.5859	3.2430	3.5155	4.5456	4.6592	5.3160	5.3054	6.3639	5.0896	6.0107	4.1856
H3	1.1043	1.7875		1.7865	2.1483	3.1183	2.6555	2.4156	4.1430	4.6203	4.6470	4.9600	6.0198	4.8087	5.7697	3.9370
H4	1.1070	1.7710	1.7865		2.1552	2.5921	3.2366	3.5126	4.5376	4.6290	4.9904	5.6787	6.6597	5.8202	6.8610	5.0812
C5	1.4845	2.1546	2.1483	2.1552		1.1023	1.3392	2.1069	2.5082	2.6303	3.2129	3.5762	4.5526	3.8225	4.8912	3.2659
H6	2.2111	2.5859	3.1183	2.5921	1.1023		2.0994	3.0795	2.7255	2.3723	3.4741	3.8264	4.6768	4.2257	5.2574	3.8220
C7	2.5060	3.2430	2.6555	3.2366	1.3392	2.0994		1.1025	1.4878	2.1358	2.1393	2.5066	3.4854	2.8854	3.9758	2.5391
H8	2.7368	3.5155	2.4156	3.5126	2.1069	3.0795	1.1025		2.2070	3.1068	2.5761	2.8582	3.8359	2.9663	3.9709	2.4997
C9	3.8980	4.5456	4.1430	4.5376	2.5082	2.7255	1.4878	2.2070		1.1118	1.1125	1.4978	2.2108	2.5089	3.5094	2.7608
H10	4.1142	4.6592	4.6203	4.6290	2.6303	2.3723	2.1358	3.1068	1.1118		1.7635	2.1422	2.6091	3.1721	4.1050	3.4368
H11	4.5093	5.3160	4.6470	4.9904	3.2129	3.4741	2.1393	2.5761	1.1125	1.7635		2.1286	2.4610	3.2764	4.1781	3.6360
C12	4.8518	5.3054	4.9600	5.6787	3.5762	3.8264	2.5066	2.8582	1.4978	2.1422	2.1286		1.1000	1.3363	2.1289	2.1188
H13	5.8897	6.3639	6.0198	6.6597	4.5526	4.6768	3.4854	3.8359	2.2108	2.6091	2.4610	1.1000		2.1104	2.4617	3.0936
C14	4.8352	5.0896	4.8087	5.8202	3.8225	4.2257	2.8854	2.9663	2.5089	3.1721	3.2764	1.3363	2.1104		1.0942	1.0971
H15	5.8452	6.0107	5.7697	6.8610	4.8912	5.2574	3.9758	3.9709	3.5094	4.1050	4.1781	2.1289	2.4617	1.0942		1.8707
H16	4.0294	4.1856	3.9370	5.0812	3.2659	3.8220	2.5391	2.4997	2.7608	3.4368	3.6360	2.1188	3.0936	1.0971	1.8707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.689	C1	C5	C7	125.033
H2	C1	H3	107.877	H2	C1	H4	106.253
H2	C1	C5	111.669	H3	C1	H4	107.779
H3	C1	C5	111.309	H4	C1	C5	111.704
C5	C7	H8	118.960	C5	C7	C9	124.968
H6	C5	C7	118.278	C7	C9	H10	109.640
C7	C9	H11	109.871	C7	C9	C12	114.189
H8	C7	C9	116.069	C9	C12	H13	115.800
C9	C12	C14	124.469	H10	C9	H11	104.900
H10	C9	C12	109.464	H11	C9	C12	108.359
C12	C14	H15	121.991	C12	C14	H16	120.774
H13	C12	C14	119.730	H15	C14	H16	117.231

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

using model chemistry: LSDA/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	-0.570
2	H	0.180
3	H	0.172
4	H	0.180
5	C	-0.097
6	H	0.138
7	C	-0.083
8	H	0.142
9	C	-0.441
10	H	0.178
11	H	0.178
12	C	-0.073
13	H	0.141
14	C	-0.335
15	H	0.143
16	H	0.147

	x	y	z	Total
	0.410	-0.332	-0.033	0.528
CHELPG
AIM
ESP

	x	y	z
x	12.237	0.346	-0.849
y	0.346	9.360	0.342
z	-0.849	0.342	6.718

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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