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	hartrees
Energy at 0K	-233.083877
Energy at 298.15K	-233.093682
HF Energy	-233.083877
Nuclear repulsion energy	214.278084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3335	3023	49.83
2	A'	3327	3016	0.00
3	A'	3285	2978	0.00
4	A'	3282	2975	43.83
5	A'	3257	2952	22.15
6	A'	3254	2949	0.00
7	A'	3157	2862	0.00
8	A'	3157	2861	89.93
9	A'	1880	1704	0.00
10	A'	1807	1638	13.52
11	A'	1609	1458	0.00
12	A'	1606	1456	18.21
13	A'	1590	1441	0.00
14	A'	1551	1406	3.51
15	A'	1535	1392	0.00
16	A'	1491	1352	13.10
17	A'	1405	1273	0.00
18	A'	1369	1241	0.94
19	A'	1260	1142	0.00
20	A'	1172	1063	0.75
21	A'	1069	969	0.00
22	A'	977	885	26.84
23	A'	960	870	0.00
24	A'	675	612	0.00
25	A'	558	506	17.24
26	A'	289	262	0.00
27	A'	199	181	0.26
28	A"	3193	2894	59.75
29	A"	3193	2894	0.00
30	A"	1601	1451	11.51
31	A"	1601	1451	0.00
32	A"	1170	1060	0.00
33	A"	1169	1060	5.12
34	A"	1123	1018	3.80
35	A"	1100	997	0.00
36	A"	888	805	0.00
37	A"	768	696	72.62
38	A"	519	471	0.00
39	A"	351	318	0.17
40	A"	132	120	0.00
41	A"	121	110	0.68
42	A"	55	50	0.39

Atom	x (Å)	y (Å)	z (Å)
H1	-1.548	-2.239	0.000
C2	-0.586	-1.759	0.000
H3	-1.547	0.037	0.000
C4	-0.586	-0.437	0.000
H5	1.547	-0.037	0.000
C6	0.586	0.437	0.000
H7	1.548	2.239	0.000
C8	0.586	1.759	0.000
H9	-1.538	2.186	0.000
H10	-0.553	3.339	0.871
H11	-0.553	3.339	-0.871
C12	-0.586	2.692	0.000
H13	1.538	-2.186	0.000
H14	0.553	-3.339	0.871
H15	0.553	-3.339	-0.871
C16	0.586	-2.692	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0754	2.2757	2.0430	3.7992	3.4232	5.4448	4.5323	4.4247	5.7324	5.7324	5.0246	3.0868	2.5267	2.5267	2.1822
C2	1.0754		2.0364	1.3219	2.7418	2.4893	4.5323	3.7081	4.0576	5.1715	5.1715	4.4513	2.1666	2.1337	2.1337	1.4986
H3	2.2757	2.0364		1.0713	3.0949	2.1704	3.7992	2.7418	2.1490	3.5567	3.5567	2.8243	3.8019	4.0696	4.0696	3.4638
C4	2.0430	1.3219	1.0713		2.1704	1.4621	3.4232	2.4893	2.7900	3.8750	3.8750	3.1295	2.7511	3.2366	3.2366	2.5418
H5	3.7992	2.7418	3.0949	2.1704		1.0713	2.2757	2.0364	3.8019	4.0696	4.0696	3.4638	2.1490	3.5567	3.5567	2.8243
C6	3.4232	2.4893	2.1704	1.4621	1.0713		2.0430	1.3219	2.7511	3.2366	3.2366	2.5418	2.7900	3.8750	3.8750	3.1295
H7	5.4448	4.5323	3.7992	3.4232	2.2757	2.0430		1.0754	3.0868	2.5267	2.5267	2.1822	4.4247	5.7324	5.7324	5.0246
C8	4.5323	3.7081	2.7418	2.4893	2.0364	1.3219	1.0754		2.1666	2.1337	2.1337	1.4986	4.0577	5.1715	5.1715	4.4513
H9	4.4247	4.0576	2.1490	2.7900	3.8019	2.7511	3.0868	2.1666		1.7487	1.7487	1.0783	5.3448	5.9706	5.9706	5.3204
H10	5.7324	5.1715	3.5567	3.8750	4.0696	3.2366	2.5267	2.1337	1.7487		1.7422	1.0851	5.9706	6.7682	6.9889	6.1992
H11	5.7324	5.1715	3.5567	3.8750	4.0696	3.2366	2.5267	2.1337	1.7487	1.7422		1.0851	5.9706	6.9889	6.7682	6.1992
C12	5.0246	4.4513	2.8243	3.1295	3.4638	2.5418	2.1822	1.4986	1.0783	1.0851	1.0851		5.3204	6.1992	6.1992	5.5109
H13	3.0868	2.1666	3.8019	2.7511	2.1490	2.7900	4.4247	4.0577	5.3448	5.9706	5.9706	5.3204		1.7487	1.7487	1.0783
H14	2.5267	2.1337	4.0696	3.2366	3.5567	3.8750	5.7324	5.1715	5.9706	6.7682	6.9889	6.1992	1.7487		1.7422	1.0851
H15	2.5267	2.1337	4.0696	3.2366	3.5567	3.8750	5.7324	5.1715	5.9706	6.9889	6.7682	6.1992	1.7487	1.7422		1.0851
C16	2.1822	1.4986	3.4638	2.5418	2.8243	3.1295	5.0246	4.4513	5.3204	6.1992	6.1992	5.5109	1.0783	1.0851	1.0851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.533	H1	C2	C16	114.947
C2	C4	H3	116.227	C2	C4	C6	126.722
C2	C16	H13	113.435	C2	C16	H14	110.315
C2	C16	H15	110.315	H3	C4	C6	117.051
C4	C2	C16	128.520	C4	C6	H5	117.051
C4	C6	C8	126.722	H5	C6	C8	116.227
C6	C8	H7	116.533	C6	C8	C12	128.520
H7	C8	C12	114.947	C8	C12	H9	113.435
C8	C12	H10	110.315	C8	C12	H11	110.315
H9	C12	H10	107.862	H9	C12	H11	107.862
H10	C12	H11	106.793	H13	C16	H14	107.862
H13	C16	H15	107.862	H14	C16	H15	106.793

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

using model chemistry: HF/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	H	0.066
2	C	-0.055
3	H	0.067
4	C	-0.110
5	H	0.067
6	C	-0.110
7	H	0.066
8	C	-0.055
9	H	0.053
10	H	0.062
11	H	0.062
12	C	-0.144
13	H	0.053
14	H	0.062
15	H	0.062
16	C	-0.144

	x	y	z
x	10.983	3.725	0.000
y	3.725	15.889	0.000
z	0.000	0.000	7.405

<r²>	245.477
(<r²>)^1/2	15.668

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

using model chemistry: HF/Def2TZVPP

States and conformations

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