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	hartrees
Energy at 0K	-234.641854
Energy at 298.15K	-234.651448
Nuclear repulsion energy	213.359678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3122	18.32
2	A	3157	3044	6.26
3	A	3139	3026	26.96
4	A	3135	3023	57.56
5	A	3128	3016	3.09
6	A	3106	2994	9.03
7	A	3071	2961	21.83
8	A	3030	2921	15.54
9	A	3023	2914	39.20
10	A	2996	2888	29.57
11	A	1741	1678	1.38
12	A	1707	1646	20.29
13	A	1497	1443	12.20
14	A	1485	1432	7.24
15	A	1470	1417	13.31
16	A	1449	1397	1.83
17	A	1419	1369	2.63
18	A	1371	1322	0.61
19	A	1335	1287	1.62
20	A	1328	1280	1.73
21	A	1315	1268	3.36
22	A	1224	1180	1.48
23	A	1137	1097	5.10
24	A	1109	1069	7.25
25	A	1068	1030	1.05
26	A	1047	1009	6.57
27	A	1029	992	10.35
28	A	1001	965	38.66
29	A	964	929	15.35
30	A	941	907	37.69
31	A	917	884	1.89
32	A	894	862	2.66
33	A	779	751	0.45
34	A	596	575	5.66
35	A	547	527	8.90
36	A	465	448	0.37
37	A	313	302	0.33
38	A	280	270	2.25
39	A	212	204	1.20
40	A	157	152	0.59
41	A	130	126	0.07
42	A	76	74	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	2.787	0.472	0.021
H2	3.039	1.235	-0.727
H3	2.706	0.966	0.995
H4	3.636	-0.222	0.061
C5	1.516	-0.244	-0.341
H6	1.514	-0.761	-1.303
C7	0.414	-0.294	0.415
H8	0.408	0.226	1.375
C9	-0.848	-1.033	0.058
H10	-0.702	-1.585	-0.882
H11	-1.044	-1.804	0.819
C12	-2.093	-0.181	-0.065
H13	-3.025	-0.742	-0.150
C14	-2.142	1.154	-0.086
H15	-3.088	1.679	-0.184
H16	-1.245	1.763	-0.013

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0976	1.0948	1.0976	1.5029	2.2125	2.5247	2.7480	3.9339	4.1494	4.5269	4.9240	5.9393	4.9771	6.0007	4.2337
H2	1.0976		1.7747	1.7606	2.1573	2.5771	3.2455	3.5152	4.5676	4.6868	5.3193	5.3646	6.4036	5.2214	6.1668	4.3755
H3	1.0948	1.7747		1.7741	2.1599	3.1120	2.6794	2.4440	4.1836	4.6523	4.6654	5.0470	6.0885	4.9711	5.9556	4.1553
H4	1.0976	1.7606	1.7741		2.1576	2.5796	3.2424	3.5138	4.5562	4.6435	4.9977	5.7303	6.6841	5.9416	6.9916	5.2698
C5	1.5029	2.1573	2.1599	2.1576		1.0919	1.3378	2.0960	2.5237	2.6476	3.2147	3.6201	4.5720	3.9247	4.9919	3.4294
H6	2.2125	2.5771	3.1120	2.5796	1.0919		2.0926	3.0604	2.7387	2.4006	3.4830	3.8568	4.6824	4.3029	5.3274	3.9556
C7	2.5247	3.2455	2.6794	3.2424	1.3378	2.0926		1.0916	1.5047	2.1432	2.1374	2.5546	3.5130	2.9799	4.0635	2.6769
H8	2.7480	3.5152	2.4440	3.5138	2.0960	3.0604	1.0916		2.2127	3.0992	2.5571	2.9143	3.8787	3.0816	4.0938	2.6492
C9	3.9339	4.5676	4.1836	4.5562	2.5237	2.7387	1.5047	2.2127		1.0999	1.1015	1.5137	2.2062	2.5454	3.5261	2.8248
H10	4.1494	4.6868	4.6523	4.6435	2.6476	2.4006	2.1432	3.0992	1.0999		1.7495	2.1385	2.5773	3.1954	4.1032	3.5013
H11	4.5269	5.3193	4.6654	4.9977	3.2147	3.4830	2.1374	2.5571	1.1015	1.7495		2.1253	2.4479	3.2828	4.1617	3.6684
C12	4.9240	5.3646	5.0470	5.7303	3.6201	3.8568	2.5546	2.9143	1.5137	2.1385	2.1253		1.0907	1.3363	2.1133	2.1215
H13	5.9393	6.4036	6.0885	6.6841	4.5720	4.6824	3.5130	3.8787	2.2062	2.5773	2.4479	1.0907		2.0921	2.4224	3.0755
C14	4.9771	5.2214	4.9711	5.9416	3.9247	4.3029	2.9799	3.0816	2.5454	3.1954	3.2828	1.3363	2.0921		1.0861	1.0866
H15	6.0007	6.1668	5.9556	6.9916	4.9919	5.3274	4.0635	4.0938	3.5261	4.1032	4.1617	2.1133	2.4224	1.0861		1.8522
H16	4.2337	4.3755	4.1553	5.2698	3.4294	3.9556	2.6769	2.6492	2.8248	3.5013	3.6684	2.1215	3.0755	1.0866	1.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.106	C1	C5	C7	125.331
H2	C1	H3	108.096	H2	C1	H4	106.642
H2	C1	C5	111.156	H3	C1	H4	108.034
H3	C1	C5	111.535	H4	C1	C5	111.177
C5	C7	H8	118.907	C5	C7	C9	125.097
H6	C5	C7	118.563	C7	C9	H10	109.765
C7	C9	H11	109.211	C7	C9	C12	115.631
H8	C7	C9	115.994	C9	C12	H13	114.832
C9	C12	C14	126.427	H10	C9	H11	105.258
H10	C9	C12	108.784	H11	C9	C12	107.672
C12	C14	H15	121.129	C12	C14	H16	121.897
H13	C12	C14	118.739	H15	C14	H16	116.973

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

using model chemistry: B3LYP/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	ESP
1	C	-0.680	-0.193
2	H	0.156	0.073
3	H	0.149	0.067
4	H	0.155	0.062
5	C	-0.007	-0.064
6	H	0.118	0.109
7	C	0.149	-0.283
8	H	0.120	0.161
9	C	-0.470	0.071
10	H	0.148	0.031
11	H	0.153	0.028
12	C	-0.011	-0.006
13	H	0.122	0.077
14	C	-0.367	-0.516
15	H	0.129	0.185
16	H	0.136	0.196

	x	y	z	Total
	0.363	-0.323	-0.054	0.489
CHELPG
AIM
ESP	0.343	-0.317	-0.036	0.469

	x	y	z
x	13.455	0.115	-0.824
y	0.115	10.807	0.114
z	-0.824	0.114	8.716

<r²>	238.378
(<r²>)^1/2	15.440

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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