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	hartrees
Energy at 0K	-234.301428
Energy at 298.15K	-234.310732
Nuclear repulsion energy	211.678944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3085	54.48
2	A'	3097	3079	0.00
3	A'	3079	3061	0.00
4	A'	3077	3059	32.24
5	A'	3064	3046	1.40
6	A'	3060	3042	0.00
7	A'	2956	2939	0.00
8	A'	2956	2939	66.29
9	A'	1670	1660	0.00
10	A'	1630	1620	17.08
11	A'	1425	1417	0.00
12	A'	1405	1397	22.34
13	A'	1400	1392	0.00
14	A'	1352	1344	7.90
15	A'	1334	1327	0.00
16	A'	1308	1300	8.11
17	A'	1251	1244	0.00
18	A'	1217	1210	0.72
19	A'	1139	1132	0.00
20	A'	1047	1041	0.53
21	A'	979	973	0.00
22	A'	911	906	0.00
23	A'	911	905	47.52
24	A'	621	618	0.00
25	A'	509	506	17.76
26	A'	260	258	0.00
27	A'	174	173	0.15
28	A"	3009	2991	0.00
29	A"	3009	2991	29.86
30	A"	1398	1390	0.00
31	A"	1398	1390	12.85
32	A"	1001	995	0.00
33	A"	1001	995	0.40
34	A"	979	973	0.65
35	A"	941	936	0.00
36	A"	784	779	0.00
37	A"	685	681	48.19
38	A"	457	454	0.00
39	A"	309	307	0.01
40	A"	135	134	0.00
41	A"	125	125	0.74
42	A"	68	68	0.79

Atom	x (Å)	y (Å)	z (Å)
H1	2.451	1.310	0.000
C2	1.347	1.320	0.000
H3	1.361	-0.781	0.000
C4	0.718	0.114	0.000
H5	-1.361	0.781	0.000
C6	-0.718	-0.114	0.000
H7	-2.451	-1.310	0.000
C8	-1.347	-1.320	0.000
H9	0.388	-2.654	0.000
H10	-1.043	-3.267	0.888
H11	-1.043	-3.267	-0.888
C12	-0.718	-2.681	0.000
H13	-0.388	2.654	0.000
H14	1.043	3.267	0.888
H15	1.043	3.267	-0.888
C16	0.718	2.681	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.1040	2.3583	2.1054	3.8485	3.4740	5.5577	4.6194	4.4691	5.8263	5.8263	5.0963	3.1406	2.5691	2.5691	2.2093
C2	1.1040		2.1018	1.3605	2.7611	2.5139	4.6194	3.7718	4.0887	5.2483	5.2483	4.5028	2.1882	2.1613	2.1613	1.4990
H3	2.3583	2.1018		1.1021	3.1394	2.1842	3.8485	2.7611	2.1108	3.5704	3.5704	2.8166	3.8555	4.1572	4.1572	3.5219
C4	2.1054	1.3605	1.1021		2.1842	1.4544	3.4740	2.5139	2.7876	3.9141	3.9141	3.1423	2.7711	3.2924	3.2924	2.5676
H5	3.8485	2.7611	3.1394	2.1842		1.1021	2.3583	2.1018	3.8555	4.1572	4.1572	3.5219	2.1108	3.5704	3.5704	2.8166
C6	3.4740	2.5139	2.1842	1.4544	1.1021		2.1054	1.3605	2.7711	3.2924	3.2924	2.5676	2.7876	3.9141	3.9141	3.1423
H7	5.5577	4.6194	3.8485	3.4740	2.3583	2.1054		1.1040	3.1406	2.5691	2.5691	2.2093	4.4691	5.8263	5.8263	5.0963
C8	4.6194	3.7718	2.7611	2.5139	2.1018	1.3605	1.1040		2.1882	2.1613	2.1613	1.4990	4.0887	5.2483	5.2483	4.5028
H9	4.4691	4.0887	2.1108	2.7876	3.8555	2.7711	3.1406	2.1882		1.7917	1.7917	1.1063	5.3651	6.0237	6.0237	5.3458
H10	5.8263	5.2483	3.5704	3.9141	4.1572	3.2924	2.5691	2.1613	1.7917		1.7750	1.1121	6.0237	6.8596	7.0855	6.2670
H11	5.8263	5.2483	3.5704	3.9141	4.1572	3.2924	2.5691	2.1613	1.7917	1.7750		1.1121	6.0237	7.0855	6.8596	6.2670
C12	5.0963	4.5028	2.8166	3.1423	3.5219	2.5676	2.2093	1.4990	1.1063	1.1121	1.1121		5.3458	6.2670	6.2670	5.5514
H13	3.1406	2.1882	3.8555	2.7711	2.1108	2.7876	4.4691	4.0887	5.3651	6.0237	6.0237	5.3458		1.7917	1.7917	1.1063
H14	2.5691	2.1613	4.1572	3.2924	3.5704	3.9141	5.8263	5.2483	6.0237	6.8596	7.0855	6.2670	1.7917		1.7750	1.1121
H15	2.5691	2.1613	4.1572	3.2924	3.5704	3.9141	5.8263	5.2483	6.0237	7.0855	6.8596	6.2670	1.7917	1.7750		1.1121
C16	2.2093	1.4990	3.5219	2.5676	2.8166	3.1423	5.0963	4.5028	5.3458	6.2670	6.2670	5.5514	1.1063	1.1121	1.1121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.985	H1	C2	C16	115.312
C2	C4	H3	116.793	C2	C4	C6	126.497
C2	C16	H13	113.399	C2	C16	H14	110.868
C2	C16	H15	110.868	H3	C4	C6	116.710
C4	C2	C16	127.703	C4	C6	H5	116.710
C4	C6	C8	126.497	H5	C6	C8	116.793
C6	C8	H7	116.985	C6	C8	C12	127.703
H7	C8	C12	115.312	C8	C12	H9	113.399
C8	C12	H10	110.868	C8	C12	H11	110.868
H9	C12	H10	107.733	H9	C12	H11	107.733
H10	C12	H11	105.890	H13	C16	H14	107.733
H13	C16	H15	107.733	H14	C16	H15	105.890

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.010
2	C	-0.091
3	H	-0.027
4	C	0.006
5	H	-0.027
6	C	0.006
7	H	-0.010
8	C	-0.091
9	H	0.038
10	H	0.049
11	H	0.049
12	C	-0.015
13	H	0.038
14	H	0.049
15	H	0.049
16	C	-0.015

	x	y	z
x	11.583	3.952	0.000
y	3.952	16.761	0.000
z	0.000	0.000	5.916

<r²>	249.652
(<r²>)^1/2	15.800

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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