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	hartrees
Energy at 0K	-234.720067
Energy at 298.15K	-234.729548
HF Energy	-234.720067
Nuclear repulsion energy	213.589027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3059	46.72
2	A'	3154	3052	0.00
3	A'	3132	3030	0.00
4	A'	3130	3028	27.71
5	A'	3110	3008	10.93
6	A'	3106	3005	0.00
7	A'	3013	2915	0.00
8	A'	3013	2915	67.36
9	A'	1708	1652	0.00
10	A'	1663	1609	15.97
11	A'	1492	1444	0.00
12	A'	1487	1439	23.80
13	A'	1474	1426	0.00
14	A'	1425	1378	8.65
15	A'	1411	1365	0.00
16	A'	1385	1340	6.71
17	A'	1305	1263	0.00
18	A'	1274	1233	0.24
19	A'	1175	1137	0.00
20	A'	1088	1052	0.64
21	A'	1009	976	0.00
22	A'	925	895	40.03
23	A'	914	885	0.00
24	A'	641	620	0.00
25	A'	527	510	15.41
26	A'	271	262	0.00
27	A'	184	178	0.11
28	A"	3047	2948	0.00
29	A"	3047	2948	34.57
30	A"	1482	1434	0.00
31	A"	1482	1434	12.12
32	A"	1063	1028	0.00
33	A"	1061	1027	2.97
34	A"	1025	992	1.76
35	A"	994	962	0.00
36	A"	811	785	0.00
37	A"	708	685	62.90
38	A"	477	461	0.00
39	A"	321	311	0.13
40	A"	125	121	0.00
41	A"	117	113	0.62
42	A"	65	63	0.67

Atom	x (Å)	y (Å)	z (Å)
H1	-0.905	2.596	0.000
C2	-1.077	1.524	0.000
H3	0.970	1.210	0.000
C4	0.000	0.728	0.000
H5	-0.970	-1.210	0.000
C6	0.000	-0.728	0.000
H7	0.905	-2.596	0.000
C8	1.077	-1.524	0.000
H9	2.666	-0.045	0.000
H10	3.030	-1.532	0.877
H11	3.030	-1.532	-0.877
C12	2.521	-1.123	0.000
H13	-2.666	0.045	0.000
H14	-3.030	1.532	0.877
H15	-3.030	1.532	-0.877
C16	-2.521	1.123	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0855	2.3315	2.0751	3.8063	3.4449	5.4977	4.5717	4.4412	5.7698	5.7698	5.0565	3.0994	2.5333	2.5333	2.1865
C2	1.0855		2.0714	1.3393	2.7362	2.4966	4.5717	3.7325	4.0587	5.1940	5.1940	4.4673	2.1705	2.1408	2.1408	1.4986
H3	2.3315	2.0714		1.0832	3.1021	2.1676	3.8063	2.7362	2.1097	3.5398	3.5398	2.8018	3.8182	4.1081	4.1081	3.4926
C4	2.0751	1.3393	1.0832		2.1676	1.4565	3.4449	2.4966	2.7758	3.8806	3.8806	3.1280	2.7521	3.2554	3.2554	2.5521
H5	3.8063	2.7362	3.1021	2.1676		1.0832	2.3315	2.0714	3.8182	4.1081	4.1081	3.4926	2.1098	3.5398	3.5398	2.8018
C6	3.4449	2.4966	2.1676	1.4565	1.0832		2.0751	1.3393	2.7521	3.2554	3.2554	2.5521	2.7758	3.8806	3.8806	3.1280
H7	5.4977	4.5717	3.8063	3.4449	2.3315	2.0751		1.0855	3.0994	2.5333	2.5333	2.1865	4.4413	5.7698	5.7698	5.0566
C8	4.5717	3.7325	2.7362	2.4966	2.0714	1.3393	1.0855		2.1705	2.1408	2.1408	1.4986	4.0587	5.1940	5.1940	4.4673
H9	4.4412	4.0587	2.1097	2.7758	3.8182	2.7521	3.0994	2.1705		1.7639	1.7639	1.0877	5.3326	5.9752	5.9752	5.3172
H10	5.7698	5.1940	3.5398	3.8806	4.1081	3.2554	2.5333	2.1408	1.7639		1.7531	1.0929	5.9752	6.7910	7.0136	6.2159
H11	5.7698	5.1940	3.5398	3.8806	4.1081	3.2554	2.5333	2.1408	1.7639	1.7531		1.0929	5.9752	7.0136	6.7910	6.2159
C12	5.0565	4.4673	2.8018	3.1280	3.4926	2.5521	2.1865	1.4986	1.0877	1.0929	1.0929		5.3172	6.2159	6.2159	5.5203
H13	3.0994	2.1705	3.8182	2.7521	2.1098	2.7758	4.4413	4.0587	5.3326	5.9752	5.9752	5.3172		1.7639	1.7639	1.0877
H14	2.5333	2.1408	4.1081	3.2554	3.5398	3.8806	5.7698	5.1940	5.9752	6.7910	7.0136	6.2159	1.7639		1.7531	1.0929
H15	2.5333	2.1408	4.1081	3.2554	3.5398	3.8806	5.7698	5.1940	5.9752	7.0136	6.7910	6.2159	1.7639	1.7531		1.0929
C16	2.1865	1.4986	3.4926	2.5521	2.8018	3.1280	5.0566	4.4673	5.3172	6.2159	6.2159	5.5203	1.0877	1.0929	1.0929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.315	H1	C2	C16	114.646
C2	C4	H3	117.138	C2	C4	C6	126.446
C2	C16	H13	113.153	C2	C16	H14	110.417
C2	C16	H15	110.417	H3	C4	C6	116.416
C4	C2	C16	128.039	C4	C6	H5	116.416
C4	C6	C8	126.446	H5	C6	C8	117.138
C6	C8	H7	117.316	C6	C8	C12	128.039
H7	C8	C12	114.646	C8	C12	H9	113.153
C8	C12	H10	110.417	C8	C12	H11	110.417
H9	C12	H10	107.975	H9	C12	H11	107.975
H10	C12	H11	106.651	H13	C16	H14	107.974
H13	C16	H15	107.974	H14	C16	H15	106.651

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	H	0.206
2	C	-0.333
3	H	0.085
4	C	0.111
5	H	0.085
6	C	0.111
7	H	0.206
8	C	-0.333
9	H	0.312
10	H	0.154
11	H	0.154
12	C	-0.687
13	H	0.312
14	H	0.154
15	H	0.154
16	C	-0.687

	x	y	z
x	10.308	0.162	0.000
y	0.162	19.271	0.000
z	0.000	0.000	8.305

<r²>	246.614
(<r²>)^1/2	15.704

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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