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	hartrees
Energy at 0K	-234.339277
Energy at 298.15K	-234.348580
Nuclear repulsion energy	210.200207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3046	73.02
2	A'	3066	3034	23.59
3	A'	3057	3026	12.02
4	A'	3052	3020	22.02
5	A'	3045	3013	0.74
6	A'	3033	3002	5.14
7	A'	2953	2923	35.62
8	A'	2948	2917	49.63
9	A'	1673	1655	3.70
10	A'	1637	1620	5.65
11	A'	1462	1447	11.68
12	A'	1456	1441	22.02
13	A'	1404	1389	5.59
14	A'	1376	1362	3.12
15	A'	1371	1357	4.78
16	A'	1300	1286	1.27
17	A'	1276	1263	1.68
18	A'	1243	1230	0.94
19	A'	1157	1145	0.31
20	A'	1086	1075	0.05
21	A'	1031	1020	0.30
22	A'	915	906	40.45
23	A'	911	902	2.37
24	A'	587	581	5.43
25	A'	456	452	0.20
26	A'	311	307	2.14
27	A'	147	145	0.51
28	A"	2995	2963	24.55
29	A"	2992	2961	23.67
30	A"	1450	1435	9.87
31	A"	1446	1431	7.73
32	A"	1025	1014	0.27
33	A"	1021	1010	1.49
34	A"	979	969	21.04
35	A"	928	918	15.49
36	A"	810	802	13.67
37	A"	697	690	17.49
38	A"	429	424	5.09
39	A"	209	207	0.00
40	A"	193	191	1.14
41	A"	129	128	0.00
42	A"	107	106	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	2.973	0.000
H2	1.390	2.765	0.000
H3	0.085	3.599	0.882
H4	0.085	3.599	-0.882
C5	1.027	-2.516	0.000
H6	1.771	-1.707	0.000
H7	1.225	-3.150	-0.882
H8	1.225	-3.150	0.882
C9	-0.388	-2.023	0.000
H10	-1.155	-2.807	0.000
C11	-0.816	-0.739	0.000
H12	-1.901	-0.569	0.000
C13	0.000	0.461	0.000
H14	1.091	0.342	0.000
C15	-0.502	1.716	0.000
H16	-1.594	1.839	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1007	1.1045	1.1045	5.5360	4.9031	6.2540	6.2540	5.0443	5.9627	3.8787	4.1750	2.5307	2.7450	1.4963	2.2151
H2	1.1007		1.7825	1.7825	5.2930	4.4877	5.9825	5.9825	5.1067	6.1252	4.1399	4.6841	2.6899	2.4409	2.1630	3.1239
H3	1.1045	1.7825		1.7648	6.2493	5.6365	7.0681	6.8443	5.7097	6.5838	4.5169	4.7000	3.2600	3.5209	2.1606	2.5867
H4	1.1045	1.7825	1.7648		6.2493	5.6365	6.8443	7.0681	5.7097	6.5838	4.5169	4.7000	3.2600	3.5209	2.1606	2.5867
C5	5.5360	5.2930	6.2493	6.2493		1.0988	1.1043	1.1043	1.4988	2.2018	2.5606	3.5163	3.1496	2.8587	4.4995	5.0834
H6	4.9031	4.4877	5.6365	5.6365	1.0988		1.7775	1.7775	2.1818	3.1259	2.7621	3.8439	2.7995	2.1587	4.1085	4.8887
H7	6.2540	5.9825	7.0681	6.8443	1.1043	1.7775		1.7644	2.1564	2.5611	3.2799	4.1484	3.9143	3.6044	5.2379	5.7983
H8	6.2540	5.9825	6.8443	7.0681	1.1043	1.7775	1.7644		2.1564	2.5611	3.2799	4.1484	3.9143	3.6044	5.2379	5.7983
C9	5.0443	5.1067	5.7097	5.7097	1.4988	2.1818	2.1564	2.1564		1.0970	1.3534	2.0980	2.5143	2.7893	3.7401	4.0461
H10	5.9627	6.1252	6.5838	6.5838	2.2018	3.1259	2.5611	2.5611	1.0970		2.0958	2.3588	3.4665	3.8681	4.5695	4.6671
C11	3.8787	4.1399	4.5169	4.5169	2.5606	2.7621	3.2799	3.2799	1.3534	2.0958		1.0980	1.4514	2.1922	2.4745	2.6931
H12	4.1750	4.6841	4.7000	4.7000	3.5163	3.8439	4.1484	4.1484	2.0980	2.3588	1.0980		2.1623	3.1277	2.6790	2.4280
C13	2.5307	2.6899	3.2600	3.2600	3.1496	2.7995	3.9143	3.9143	2.5143	3.4665	1.4514	2.1623		1.0977	1.3510	2.1072
H14	2.7450	2.4409	3.5209	3.5209	2.8587	2.1587	3.6044	3.6044	2.7893	3.8681	2.1922	3.1277	1.0977		2.1036	3.0746
C15	1.4963	2.1630	2.1606	2.1606	4.4995	4.1085	5.2379	5.2379	3.7401	4.5695	2.4745	2.6790	1.3510	2.1036		1.0991
H16	2.2151	3.1239	2.5867	2.5867	5.0834	4.8887	5.7983	5.7983	4.0461	4.6671	2.6931	2.4280	2.1072	3.0746	1.0991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.373	C1	C15	H16	116.347
H2	C1	H3	107.856	H2	C1	H4	107.856
H2	C1	C15	111.889	H3	C1	H4	106.053
H3	C1	C15	111.457	H4	C1	C15	111.457
C5	C9	H10	115.158	C5	C9	C11	127.651
H6	C5	H7	107.576	H6	C5	H8	107.576
H6	C5	C9	113.370	H7	C5	H8	106.048
H7	C5	C9	110.961	H8	C5	C9	110.961
C9	C11	H12	117.329	C9	C11	C13	127.346
H10	C9	C11	117.191	C11	C13	H14	117.973
C11	C13	C15	123.971	H12	C11	C13	115.325
C13	C15	H16	118.280	H14	C13	C15	118.056

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: PBEPBE/6-311G*

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	-0.679
2	H	0.219
3	H	0.226
4	H	0.226
5	C	-0.676
6	H	0.221
7	H	0.226
8	H	0.226
9	C	-0.184
10	H	0.186
11	C	-0.182
12	H	0.176
13	C	-0.181
14	H	0.181
15	C	-0.167
16	H	0.182

	x	y	z	Total
	0.249	0.149	0.000	0.290
CHELPG
AIM
ESP

	x	y	z
x	9.646	-1.157	0.000
y	-1.157	19.085	0.000
z	0.000	0.000	6.278

<r²>	262.450
(<r²>)^1/2	16.200

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,Z)-)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)