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	hartrees
Energy at 0K	-234.369978
Energy at 298.15K	-234.379432
HF Energy	-234.369978
Nuclear repulsion energy	213.719134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3119	14.20
2	A	3074	3036	5.89
3	A	3059	3022	23.88
4	A	3055	3018	52.43
5	A	3047	3010	1.31
6	A	3034	2997	2.66
7	A	3001	2965	15.25
8	A	2954	2918	14.29
9	A	2953	2917	28.67
10	A	2922	2886	24.46
11	A	1689	1668	1.47
12	A	1655	1635	18.98
13	A	1439	1422	11.79
14	A	1426	1409	6.16
15	A	1408	1391	17.28
16	A	1394	1377	1.31
17	A	1359	1342	3.36
18	A	1317	1301	0.42
19	A	1290	1275	1.59
20	A	1285	1269	1.92
21	A	1266	1251	2.32
22	A	1181	1167	1.17
23	A	1105	1091	5.12
24	A	1083	1070	6.84
25	A	1027	1014	0.40
26	A	1018	1006	5.32
27	A	999	987	9.73
28	A	967	956	32.53
29	A	929	918	15.18
30	A	906	895	25.11
31	A	901	890	7.07
32	A	867	856	3.26
33	A	757	748	0.30
34	A	579	572	4.92
35	A	531	525	7.85
36	A	455	450	0.32
37	A	303	300	0.38
38	A	273	270	2.17
39	A	211	208	1.01
40	A	154	152	0.60
41	A	132	130	0.09
42	A	74	73	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.769	0.471	0.024
H2	3.015	1.255	-0.709
H3	2.689	0.940	1.014
H4	3.625	-0.221	0.042
C5	1.503	-0.242	-0.346
H6	1.490	-0.736	-1.325
C7	0.408	-0.317	0.420
H8	0.411	0.182	1.396
C9	-0.855	-1.038	0.050
H10	-0.710	-1.581	-0.901
H11	-1.064	-1.822	0.801
C12	-2.087	-0.170	-0.065
H13	-3.035	-0.710	-0.148
C14	-2.104	1.166	-0.081
H15	-3.039	1.718	-0.174
H16	-1.186	1.752	-0.008

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1012	1.0985	1.1013	1.4992	2.2161	2.5199	2.7435	3.9261	4.1432	4.5335	4.8984	5.9254	4.9232	5.9440	4.1570
H2	1.1012		1.7814	1.7649	2.1580	2.5822	3.2465	3.5164	4.5623	4.6852	5.3278	5.3357	6.3859	5.1579	6.0955	4.2876
H3	1.0985	1.7814		1.7808	2.1576	3.1173	2.6714	2.4318	4.1724	4.6449	4.6650	5.0203	6.0697	4.9215	5.9019	4.0886
H4	1.1013	1.7649	1.7808		2.1577	2.5867	3.2407	3.5115	4.5547	4.6400	5.0130	5.7132	6.6810	5.8960	6.9445	5.2001
C5	1.4992	2.1580	2.1576	2.1577		1.0962	1.3384	2.0995	2.5207	2.6451	3.2255	3.6013	4.5664	3.8809	4.9501	3.3640
H6	2.2161	2.5822	3.1173	2.5867	1.0962		2.0952	3.0674	2.7355	2.3944	3.4962	3.8343	4.6758	4.2524	5.2787	3.8837
C7	2.5199	3.2465	2.6714	3.2407	1.3384	2.0952		1.0959	1.5014	2.1427	2.1397	2.5457	3.5118	2.9598	4.0473	2.6461
H8	2.7435	3.5164	2.4318	3.5115	2.0995	3.0674	1.0959		2.2143	3.1041	2.5578	2.9142	3.8796	3.0777	4.0901	2.6427
C9	3.9261	4.5623	4.1724	4.5547	2.5207	2.7355	1.5014	2.2143		1.1040	1.1054	1.5113	2.2130	2.5370	3.5242	2.8102
H10	4.1432	4.6852	4.6449	4.6400	2.6451	2.3944	2.1427	3.1041	1.1040		1.7551	2.1415	2.5944	3.1878	4.1035	3.4826
H11	4.5335	5.3278	4.6650	5.0130	3.2255	3.4962	2.1397	2.5578	1.1054	1.7551		2.1274	2.4538	3.2846	4.1697	3.6660
C12	4.8984	5.3357	5.0203	5.7132	3.6013	3.8343	2.5457	2.9142	1.5113	2.1415	2.1274		1.0950	1.3361	2.1175	2.1227
H13	5.9254	6.3859	6.0697	6.6810	4.5664	4.6758	3.5118	3.8796	2.2130	2.5944	2.4538	1.0950		2.0962	2.4289	3.0824
C14	4.9232	5.1579	4.9215	5.8960	3.8809	4.2524	2.9598	3.0777	2.5370	3.1878	3.2846	1.3361	2.0962		1.0903	1.0912
H15	5.9440	6.0955	5.9019	6.9445	4.9501	5.2787	4.0473	4.0901	3.5242	4.1035	4.1697	2.1175	2.4289	1.0903		1.8614
H16	4.1570	4.2876	4.0886	5.2001	3.3640	3.8837	2.6461	2.6427	2.8102	3.4826	3.6660	2.1227	3.0824	1.0912	1.8614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.408	C1	C5	C7	125.161
H2	C1	H3	108.165	H2	C1	H4	106.517
H2	C1	C5	111.252	H3	C1	H4	108.104
H3	C1	C5	111.381	H4	C1	C5	111.222
C5	C7	H8	118.851	C5	C7	C9	125.050
H6	C5	C7	118.431	C7	C9	H10	109.711
C7	C9	H11	109.392	C7	C9	C12	115.337
H8	C7	C9	116.099	C9	C12	H13	115.300
C9	C12	C14	125.891	H10	C9	H11	105.189
H10	C9	C12	108.940	H11	C9	C12	107.773
C12	C14	H15	121.214	C12	C14	H16	121.648
H13	C12	C14	118.808	H15	C14	H16	117.137

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.204
2	H	0.086
3	H	0.074
4	H	0.086
5	C	-0.095
6	H	0.061
7	C	-0.138
8	H	0.077
9	C	0.015
10	H	0.056
11	H	0.069
12	C	-0.144
13	H	0.083
14	C	-0.196
15	H	0.091
16	H	0.078

	x	y	z	Total
	0.372	-0.331	-0.043	0.499
CHELPG
AIM
ESP

	x	y	z
x	14.312	0.197	-0.679
y	0.197	11.115	0.192
z	-0.679	0.192	8.830

<r²>	236.505
(<r²>)^1/2	15.379

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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