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	hartrees
Energy at 0K	-232.236830
Energy at 298.15K	-232.246222
HF Energy	-231.696291
Nuclear repulsion energy	211.775402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3048	70.03
2	A'	3181	3036	0.00
3	A'	3178	3033	0.00
4	A'	3166	3022	14.62
5	A'	3157	3013	6.25
6	A'	3149	3005	0.00
7	A'	3077	2937	34.64
8	A'	3077	2937	0.06
9	A'	1697	1620	0.00
10	A'	1651	1576	3.23
11	A'	1593	1521	0.00
12	A'	1584	1512	14.85
13	A'	1519	1450	0.00
14	A'	1497	1428	14.00
15	A'	1487	1419	0.00
16	A'	1451	1385	2.20
17	A'	1361	1299	0.00
18	A'	1332	1272	1.45
19	A'	1196	1141	0.00
20	A'	1123	1072	4.95
21	A'	1024	978	0.00
22	A'	922	880	18.39
23	A'	893	852	0.00
24	A'	650	621	0.00
25	A'	542	517	13.05
26	A'	286	273	0.00
27	A'	198	189	0.19
28	A"	3129	2987	35.69
29	A"	3129	2987	1.21
30	A"	1589	1517	12.90
31	A"	1589	1517	0.02
32	A"	1125	1074	0.00
33	A"	1123	1072	0.22
34	A"	1008	962	0.37
35	A"	979	934	0.00
36	A"	804	768	0.00
37	A"	703	671	81.27
38	A"	469	447	0.00
39	A"	302	288	0.01
40	A"	98	94	0.00
41	A"	92	88	0.57
42	A"	46	44	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.940	-2.612	0.000
C2	1.094	-1.533	0.000
H3	-0.973	-1.225	0.000
C4	0.000	-0.736	0.000
H5	0.973	1.225	0.000
C6	0.000	0.736	0.000
H7	-0.940	2.612	0.000
C8	-1.094	1.533	0.000
H9	-2.653	0.010	0.000
H10	-3.067	1.491	0.886
H11	-3.067	1.491	-0.886
C12	-2.552	1.099	0.000
H13	2.653	-0.010	0.000
H14	3.067	-1.491	0.886
H15	3.067	-1.491	-0.886
C16	2.552	-1.098	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0901	2.3632	2.0987	3.8377	3.4777	5.5526	4.6175	4.4482	5.8030	5.8030	5.0952	3.1156	2.5621	2.5621	2.2111
C2	1.0901		2.0900	1.3535	2.7611	2.5190	4.6175	3.7667	4.0523	5.2191	5.2191	4.4961	2.1797	2.1629	2.1629	1.5211
H3	2.3632	2.0900		1.0895	3.1297	2.1895	3.8378	2.7611	2.0850	3.5418	3.5418	2.8090	3.8246	4.1444	4.1444	3.5272
C4	2.0987	1.3535	1.0895		2.1895	1.4719	3.4777	2.5190	2.7560	3.8920	3.8920	3.1426	2.7505	3.2800	3.2800	2.5772
H5	3.8377	2.7611	3.1297	2.1895		1.0895	2.3632	2.0900	3.8247	4.1444	4.1444	3.5272	2.0849	3.5417	3.5417	2.8090
C6	3.4777	2.5190	2.1895	1.4719	1.0895		2.0987	1.3535	2.7506	3.2800	3.2800	2.5772	2.7559	3.8920	3.8920	3.1425
H7	5.5526	4.6175	3.8378	3.4777	2.3632	2.0987		1.0901	3.1156	2.5621	2.5621	2.2111	4.4481	5.8029	5.8029	5.0951
C8	4.6175	3.7667	2.7611	2.5190	2.0900	1.3535	1.0901		2.1797	2.1629	2.1629	1.5211	4.0522	5.2191	5.2191	4.4960
H9	4.4482	4.0523	2.0850	2.7560	3.8247	2.7506	3.1156	2.1797		1.7745	1.7745	1.0932	5.3061	5.9793	5.9793	5.3213
H10	5.8030	5.2191	3.5418	3.8920	4.1444	3.2800	2.5621	2.1629	1.7745		1.7714	1.0972	5.9792	6.8197	7.0460	6.2492
H11	5.8030	5.2191	3.5418	3.8920	4.1444	3.2800	2.5621	2.1629	1.7745	1.7714		1.0972	5.9792	7.0460	6.8197	6.2492
C12	5.0952	4.4961	2.8090	3.1426	3.5272	2.5772	2.2111	1.5211	1.0932	1.0972	1.0972		5.3213	6.2492	6.2492	5.5559
H13	3.1156	2.1797	3.8246	2.7505	2.0849	2.7559	4.4481	4.0522	5.3061	5.9792	5.9792	5.3213		1.7745	1.7745	1.0932
H14	2.5621	2.1629	4.1444	3.2800	3.5417	3.8920	5.8029	5.2191	5.9793	6.8197	7.0460	6.2492	1.7745		1.7714	1.0972
H15	2.5621	2.1629	4.1444	3.2800	3.5417	3.8920	5.8029	5.2191	5.9793	7.0460	6.8197	6.2492	1.7745	1.7714		1.0972
C16	2.2111	1.5211	3.5272	2.5772	2.8090	3.1425	5.0951	4.4960	5.3213	6.2492	6.2492	5.5559	1.0932	1.0972	1.0972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.971	H1	C2	C16	114.720
C2	C4	H3	117.224	C2	C4	C6	126.086
C2	C16	H13	111.931	C2	C16	H14	110.343
C2	C16	H15	110.343	H3	C4	C6	116.690
C4	C2	C16	127.309	C4	C6	H5	116.689
C4	C6	C8	126.087	H5	C6	C8	117.224
C6	C8	H7	117.971	C6	C8	C12	127.310
H7	C8	C12	114.719	C8	C12	H9	111.932
C8	C12	H10	110.343	C8	C12	H11	110.343
H9	C12	H10	108.215	H9	C12	H11	108.215
H10	C12	H11	107.658	H13	C16	H14	108.215
H13	C16	H15	108.215	H14	C16	H15	107.658

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

using model chemistry: MP2/3-21G

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	H	0.181	0.085
2	C	-0.157	-0.073
3	H	0.188	0.159
4	C	-0.210	-0.217
5	H	0.188	0.154
6	C	-0.210	-0.209
7	H	0.181	0.089
8	C	-0.157	-0.086
9	H	0.193	0.051
10	H	0.197	0.053
11	H	0.197	0.053
12	C	-0.589	-0.106
13	H	0.193	0.060
14	H	0.197	0.056
15	H	0.197	0.056
16	C	-0.589	-0.124

	x	y	z
x	11.824	-3.184	0.000
y	-3.184	10.250	0.000
z	0.000	0.000	4.541

<r²>	249.392
(<r²>)^1/2	15.792

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

using model chemistry: MP2/3-21G

States and conformations

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