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	hartrees
Energy at 0K	-234.489633
Energy at 298.15K	-234.499277
Nuclear repulsion energy	214.419082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3133	14.75
2	A	3168	3045	9.46
3	A	3153	3031	19.61
4	A	3150	3028	47.24
5	A	3142	3020	6.96
6	A	3133	3011	1.97
7	A	3104	2984	16.47
8	A	3058	2939	14.22
9	A	3039	2921	32.13
10	A	3019	2902	27.86
11	A	1773	1704	1.51
12	A	1734	1666	15.22
13	A	1459	1403	11.05
14	A	1446	1389	6.02
15	A	1430	1375	12.66
16	A	1416	1361	1.35
17	A	1391	1337	1.40
18	A	1357	1305	0.08
19	A	1315	1264	1.29
20	A	1311	1260	1.61
21	A	1294	1244	4.15
22	A	1209	1162	1.17
23	A	1133	1089	5.46
24	A	1117	1074	7.32
25	A	1049	1009	0.27
26	A	1046	1005	6.79
27	A	1030	990	6.55
28	A	1008	969	25.37
29	A	951	914	19.21
30	A	939	902	12.65
31	A	934	898	8.55
32	A	892	858	3.07
33	A	783	753	0.32
34	A	596	572	4.25
35	A	545	524	6.42
36	A	467	449	0.26
37	A	315	303	0.27
38	A	282	271	1.85
39	A	218	210	1.24
40	A	160	154	0.53
41	A	139	133	0.06
42	A	79	76	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	2.758	0.467	0.022
H2	3.009	1.238	-0.723
H3	2.680	0.953	1.004
H4	3.613	-0.226	0.051
C5	1.497	-0.244	-0.342
H6	1.488	-0.754	-1.313
C7	0.402	-0.309	0.418
H8	0.400	0.204	1.387
C9	-0.854	-1.034	0.055
H10	-0.710	-1.589	-0.888
H11	-1.062	-1.809	0.816
C12	-2.078	-0.170	-0.069
H13	-3.025	-0.711	-0.161
C14	-2.092	1.162	-0.082
H15	-3.026	1.716	-0.182
H16	-1.170	1.742	-0.002

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1014	1.0984	1.1015	1.4923	2.2100	2.5117	2.7367	3.9115	4.1324	4.5167	4.8778	5.9043	4.9003	5.9207	4.1293
H2	1.1014		1.7809	1.7636	2.1516	2.5749	3.2393	3.5110	4.5492	4.6744	5.3130	5.3184	6.3660	5.1417	6.0784	4.2705
H3	1.0984	1.7809		1.7803	2.1545	3.1145	2.6690	2.4295	4.1635	4.6395	4.6543	5.0040	6.0554	4.8978	5.8772	4.0559
H4	1.1015	1.7636	1.7803		2.1520	2.5798	3.2330	3.5058	4.5395	4.6286	4.9944	5.6921	6.6591	5.8731	6.9215	5.1723
C5	1.4923	2.1516	2.1545	2.1520		1.0966	1.3346	2.0959	2.5122	2.6413	3.2153	3.5861	4.5500	3.8639	4.9328	3.3428
H6	2.2100	2.5749	3.1145	2.5798	1.0966		2.0911	3.0642	2.7270	2.3892	3.4854	3.8214	4.6579	4.2430	5.2687	3.8744
C7	2.5117	3.2393	2.6690	3.2330	1.3346	2.0911		1.0965	1.4949	2.1395	2.1334	2.5305	3.4986	2.9382	4.0264	2.6175
H8	2.7367	3.5110	2.4295	3.5058	2.0959	3.0642	1.0965		2.2089	3.1015	2.5527	2.8978	3.8685	3.0471	4.0602	2.5994
C9	3.9115	4.5492	4.1635	4.5395	2.5122	2.7270	1.4949	2.2089		1.1035	1.1050	1.5035	2.2056	2.5253	3.5129	2.7947
H10	4.1324	4.6744	4.6395	4.6286	2.6413	2.3892	2.1395	3.1015	1.1035		1.7532	2.1345	2.5806	3.1827	4.0975	3.4771
H11	4.5167	5.3130	4.6543	4.9944	3.2153	3.4854	2.1334	2.5527	1.1050	1.7532		2.1215	2.4522	3.2703	4.1568	3.6451
C12	4.8778	5.3184	5.0040	5.6921	3.5861	3.8214	2.5305	2.8978	1.5035	2.1345	2.1215		1.0951	1.3321	2.1140	2.1170
H13	5.9043	6.3660	6.0554	6.6591	4.5500	4.6579	3.4986	3.8685	2.2056	2.5806	2.4522	1.0951		2.0944	2.4273	3.0795
C14	4.9003	5.1417	4.8978	5.8731	3.8639	4.2430	2.9382	3.0471	2.5253	3.1827	3.2703	1.3321	2.0944		1.0907	1.0919
H15	5.9207	6.0784	5.8772	6.9215	4.9328	5.2687	4.0264	4.0602	3.5129	4.0975	4.1568	2.1140	2.4273	1.0907		1.8652
H16	4.1293	4.2705	4.0559	5.1723	3.3428	3.8744	2.6175	2.5994	2.7947	3.4771	3.6451	2.1170	3.0795	1.0919	1.8652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.387	C1	C5	C7	125.284
H2	C1	H3	108.113	H2	C1	H4	106.369
H2	C1	C5	111.216	H3	C1	H4	108.048
H3	C1	C5	111.636	H4	C1	C5	111.238
C5	C7	H8	118.789	C5	C7	C9	125.114
H6	C5	C7	118.329	C7	C9	H10	109.937
C7	C9	H11	109.366	C7	C9	C12	115.123
H8	C7	C9	116.097	C9	C12	H13	115.258
C9	C12	C14	125.783	H10	C9	H11	105.094
H10	C9	C12	108.962	H11	C9	C12	107.866
C12	C14	H15	121.189	C12	C14	H16	121.382
H13	C12	C14	118.957	H15	C14	H16	117.427

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

using model chemistry: B1B95/cc-pVDZ

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	0.002
2	H	0.044
3	H	0.027
4	H	0.044
5	C	-0.091
6	H	-0.012
7	C	-0.072
8	H	-0.007
9	C	0.063
10	H	0.032
11	H	0.043
12	C	-0.122
13	H	-0.003
14	C	0.007
15	H	0.023
16	H	0.023

	x	y	z	Total
	0.359	-0.302	-0.044	0.471
CHELPG
AIM
ESP

	x	y	z
x	12.725	0.341	-0.765
y	0.341	9.798	0.320
z	-0.765	0.320	7.291

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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