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	hartrees
Energy at 0K	-234.582262
Energy at 298.15K	-234.591924
Nuclear repulsion energy	214.224004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3127	14.46
2	A	3174	3042	10.82
3	A	3162	3030	16.95
4	A	3161	3029	49.99
5	A	3155	3023	1.20
6	A	3138	3007	5.92
7	A	3104	2975	16.98
8	A	3065	2937	12.02
9	A	3042	2915	34.02
10	A	3023	2897	27.20
11	A	1766	1692	1.40
12	A	1723	1652	19.94
13	A	1471	1410	12.61
14	A	1456	1395	6.27
15	A	1448	1388	16.09
16	A	1435	1375	1.86
17	A	1396	1337	3.19
18	A	1366	1309	0.10
19	A	1328	1273	1.30
20	A	1323	1268	1.67
21	A	1306	1252	2.46
22	A	1217	1166	1.31
23	A	1139	1092	5.13
24	A	1119	1072	7.26
25	A	1057	1013	0.94
26	A	1050	1006	7.23
27	A	1028	985	8.73
28	A	1001	959	35.63
29	A	962	922	37.55
30	A	949	910	12.95
31	A	935	896	1.73
32	A	897	860	2.88
33	A	784	751	0.37
34	A	596	571	5.25
35	A	548	525	8.09
36	A	469	449	0.36
37	A	315	302	0.35
38	A	284	272	2.07
39	A	215	206	0.96
40	A	160	153	0.60
41	A	135	130	0.08
42	A	75	72	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.763	0.471	0.019
H2	3.009	1.239	-0.728
H3	2.681	0.957	0.998
H4	3.616	-0.222	0.050
C5	1.501	-0.246	-0.341
H6	1.494	-0.760	-1.308
C7	0.406	-0.304	0.419
H8	0.404	0.212	1.384
C9	-0.851	-1.035	0.060
H10	-0.704	-1.593	-0.878
H11	-1.059	-1.801	0.826
C12	-2.078	-0.174	-0.073
H13	-3.020	-0.719	-0.177
C14	-2.106	1.160	-0.081
H15	-3.044	1.702	-0.188
H16	-1.196	1.753	0.009

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0996	1.0967	1.0997	1.4948	2.2102	2.5135	2.7374	3.9148	4.1329	4.5187	4.8841	5.9069	4.9181	5.9398	4.1613
H2	1.0996		1.7798	1.7636	2.1508	2.5737	3.2362	3.5070	4.5480	4.6716	5.3106	5.3192	6.3622	5.1556	6.0945	4.2994
H3	1.0967	1.7798		1.7790	2.1529	3.1110	2.6658	2.4268	4.1622	4.6352	4.6507	5.0075	6.0575	4.9112	5.8942	4.0795
H4	1.0997	1.7636	1.7790		2.1510	2.5766	3.2330	3.5051	4.5403	4.6265	4.9953	5.6956	6.6584	5.8879	6.9369	5.2019
C5	1.4948	2.1508	2.1529	2.1510		1.0949	1.3351	2.0954	2.5131	2.6393	3.2151	3.5899	4.5487	3.8801	4.9477	3.3755
H6	2.2102	2.5737	3.1110	2.5766	1.0949		2.0917	3.0628	2.7285	2.3895	3.4868	3.8244	4.6534	4.2601	5.2830	3.9096
C7	2.5135	3.2362	2.6658	3.2330	1.3351	2.0917		1.0946	1.4968	2.1387	2.1333	2.5348	3.5012	2.9494	4.0363	2.6390
H8	2.7374	3.5070	2.4268	3.5051	2.0954	3.0628	1.0946		2.2097	3.0991	2.5506	2.9037	3.8765	3.0567	4.0719	2.6124
C9	3.9148	4.5480	4.1622	4.5403	2.5131	2.7285	1.4968	2.2097		1.1015	1.1034	1.5050	2.2045	2.5322	3.5160	2.8098
H10	4.1329	4.6716	4.6352	4.6265	2.6393	2.3895	2.1387	3.0991	1.1015		1.7532	2.1333	2.5725	3.1907	4.1001	3.4968
H11	4.5187	5.3106	4.6507	4.9953	3.2151	3.4868	2.1333	2.5506	1.1034	1.7532		2.1201	2.4535	3.2688	4.1519	3.6494
C12	4.8841	5.3192	5.0075	5.6956	3.5899	3.8244	2.5348	2.9037	1.5050	2.1333	2.1201		1.0936	1.3338	2.1129	2.1207
H13	5.9069	6.3622	6.0575	6.6584	4.5487	4.6534	3.5012	3.8765	2.2045	2.5725	2.4535	1.0936		2.0921	2.4215	3.0783
C14	4.9181	5.1556	4.9112	5.8879	3.8801	4.2601	2.9494	3.0567	2.5322	3.1907	3.2688	1.3338	2.0921		1.0890	1.0899
H15	5.9398	6.0945	5.8942	6.9369	4.9477	5.2830	4.0363	4.0719	3.5160	4.1001	4.1519	2.1129	2.4215	1.0890		1.8596
H16	4.1613	4.2994	4.0795	5.2019	3.3755	3.9096	2.6390	2.6124	2.8098	3.4968	3.6494	2.1207	3.0783	1.0899	1.8596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.327	C1	C5	C7	125.194
H2	C1	H3	108.258	H2	C1	H4	106.625
H2	C1	C5	111.075	H3	C1	H4	108.184
H3	C1	C5	111.423	H4	C1	C5	111.090
C5	C7	H8	118.847	C5	C7	C9	125.000
H6	C5	C7	118.479	C7	C9	H10	109.861
C7	C9	H11	109.327	C7	C9	C12	115.214
H8	C7	C9	116.152	C9	C12	H13	115.144
C9	C12	C14	126.135	H10	C9	H11	105.342
H10	C9	C12	108.875	H11	C9	C12	107.744
C12	C14	H15	121.065	C12	C14	H16	121.753
H13	C12	C14	118.720	H15	C14	H16	117.180

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

using model chemistry: mPW1PW91/aug-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	0.119
2	H	0.004
3	H	-0.206
4	H	-0.001
5	C	0.337
6	H	-0.665
7	C	1.467
8	H	-0.698
9	C	0.249
10	H	-0.196
11	H	-0.053
12	C	0.781
13	H	-0.553
14	C	0.285
15	H	-0.428
16	H	-0.441

	x	y	z	Total
	0.356	-0.318	-0.055	0.480
CHELPG
AIM
ESP

	x	y	z
x	14.075	0.129	-0.676
y	0.129	11.192	0.125
z	-0.676	0.125	9.218

<r²>	234.964
(<r²>)^1/2	15.329

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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