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	hartrees
Energy at 0K	-234.710347
Energy at 298.15K	-234.720002
HF Energy	-234.710347
Nuclear repulsion energy	214.343504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3111	15.11
2	A	3139	3037	5.52
3	A	3121	3020	23.54
4	A	3117	3015	47.91
5	A	3108	3007	2.21
6	A	3087	2987	7.93
7	A	3051	2952	18.40
8	A	3014	2916	13.58
9	A	3012	2914	34.30
10	A	2983	2886	26.52
11	A	1734	1678	1.31
12	A	1701	1646	20.52
13	A	1493	1445	11.10
14	A	1480	1432	5.80
15	A	1467	1419	14.65
16	A	1451	1404	1.78
17	A	1415	1369	2.57
18	A	1371	1327	0.80
19	A	1339	1295	1.67
20	A	1332	1289	2.06
21	A	1319	1276	2.69
22	A	1229	1189	1.31
23	A	1140	1103	4.76
24	A	1109	1073	6.31
25	A	1074	1039	0.91
26	A	1047	1013	8.52
27	A	1034	1001	5.18
28	A	1007	974	35.24
29	A	968	937	21.15
30	A	950	919	26.96
31	A	916	886	1.83
32	A	896	867	2.64
33	A	786	760	0.34
34	A	598	578	4.81
35	A	552	534	7.82
36	A	466	451	0.35
37	A	315	305	0.29
38	A	283	273	2.08
39	A	212	205	0.87
40	A	156	151	0.53
41	A	134	130	0.08
42	A	75	73	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	2.772	0.471	0.023
H2	3.016	1.241	-0.714
H3	2.695	0.947	1.000
H4	3.618	-0.221	0.046
C5	1.504	-0.241	-0.342
H6	1.501	-0.741	-1.307
C7	0.414	-0.303	0.415
H8	0.408	0.200	1.378
C9	-0.848	-1.033	0.053
H10	-0.705	-1.575	-0.886
H11	-1.048	-1.802	0.808
C12	-2.083	-0.174	-0.065
H13	-3.014	-0.727	-0.149
C14	-2.123	1.153	-0.083
H15	-3.061	1.683	-0.179
H16	-1.227	1.756	-0.007

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0927	1.0900	1.0928	1.4996	2.2031	2.5132	2.7385	3.9201	4.1357	4.5147	4.8986	5.9115	4.9431	5.9608	4.2007
H2	1.0927		1.7682	1.7540	2.1494	2.5638	3.2293	3.5011	4.5480	4.6692	5.3002	5.3308	6.3677	5.1775	6.1158	4.3319
H3	1.0900	1.7682		1.7677	2.1522	3.0984	2.6668	2.4354	4.1676	4.6348	4.6486	5.0219	6.0594	4.9420	5.9210	4.1293
H4	1.0928	1.7540	1.7677		2.1493	2.5659	3.2263	3.5002	4.5388	4.6249	4.9855	5.7021	6.6541	5.9037	6.9481	5.2329
C5	1.4996	2.1494	2.1522	2.1493		1.0872	1.3285	2.0864	2.5126	2.6372	3.2052	3.5982	4.5482	3.8938	4.9563	3.4000
H6	2.2031	2.5638	3.0984	2.5659	1.0872		2.0831	3.0482	2.7302	2.3957	3.4788	3.8356	4.6616	4.2682	5.2877	3.9204
C7	2.5132	3.2293	2.6668	3.2263	1.3285	2.0831		1.0870	1.5013	2.1358	2.1305	2.5456	3.4995	2.9664	4.0458	2.6667
H8	2.7385	3.5011	2.4354	3.5002	2.0864	3.0482	1.0870		2.2027	3.0852	2.5407	2.9029	3.8602	3.0732	4.0810	2.6482
C9	3.9201	4.5480	4.1676	4.5388	2.5126	2.7302	1.5013	2.2027		1.0945	1.0961	1.5095	2.1973	2.5341	3.5112	2.8155
H10	4.1357	4.6692	4.6348	4.6249	2.6372	2.3957	2.1358	3.0852	1.0945		1.7439	2.1307	2.5687	3.1780	4.0828	3.4851
H11	4.5147	5.3002	4.6486	4.9855	3.2052	3.4788	2.1305	2.5407	1.0961	1.7439		2.1176	2.4365	3.2678	4.1436	3.6548
C12	4.8986	5.3308	5.0219	5.7021	3.5982	3.8356	2.5456	2.9029	1.5095	2.1307	2.1176		1.0862	1.3271	2.1015	2.1119
H13	5.9115	6.3677	6.0594	6.6541	4.5482	4.6616	3.4995	3.8602	2.1973	2.5687	2.4365	1.0862		2.0812	2.4104	3.0623
C14	4.9431	5.1775	4.9420	5.9037	3.8938	4.2682	2.9664	3.0732	2.5341	3.1780	3.2678	1.3271	2.0812		1.0819	1.0824
H15	5.9608	6.1158	5.9210	6.9481	4.9563	5.2877	4.0458	4.0810	3.5112	4.0828	4.1436	2.1015	2.4104	1.0819		1.8430
H16	4.2007	4.3319	4.1293	5.2329	3.4000	3.9204	2.6667	2.6482	2.8155	3.4851	3.6548	2.1119	3.0623	1.0824	1.8430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.871	C1	C5	C7	125.307
H2	C1	H3	108.209	H2	C1	H4	106.754
H2	C1	C5	111.049	H3	C1	H4	108.163
H3	C1	C5	111.442	H4	C1	C5	111.041
C5	C7	H8	119.152	C5	C7	C9	125.121
H6	C5	C7	118.822	C7	C9	H10	109.737
C7	C9	H11	109.224	C7	C9	C12	115.450
H8	C7	C9	115.727	C9	C12	H13	114.695
C9	C12	C14	126.472	H10	C9	H11	105.511
H10	C9	C12	108.772	H11	C9	C12	107.670
C12	C14	H15	121.127	C12	C14	H16	122.112
H13	C12	C14	118.831	H15	C14	H16	116.761

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.618
2	H	0.190
3	H	0.210
4	H	0.197
5	C	-0.364
6	H	0.225
7	C	-0.087
8	H	0.148
9	C	-0.019
10	H	0.159
11	H	0.172
12	C	-0.219
13	H	0.252
14	C	-0.812
15	H	0.308
16	H	0.257

	x	y	z	Total
	0.355	-0.324	-0.044	0.483
CHELPG
AIM
ESP

	x	y	z
x	14.174	0.108	-0.667
y	0.108	11.214	0.134
z	-0.667	0.134	9.267

<r²>	236.491
(<r²>)^1/2	15.378

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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