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	hartrees
Energy at 0K	-233.012947
Energy at 298.15K	-233.022755
Nuclear repulsion energy	213.273169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3044	56.29
2	A'	3345	3037	0.00
3	A'	3305	3001	0.00
4	A'	3301	2997	49.35
5	A'	3285	2983	15.05
6	A'	3280	2978	0.00
7	A'	3174	2882	0.00
8	A'	3174	2882	98.35
9	A'	1902	1727	0.00
10	A'	1828	1660	12.33
11	A'	1592	1446	0.00
12	A'	1586	1440	17.52
13	A'	1577	1432	0.00
14	A'	1536	1394	2.67
15	A'	1518	1378	0.00
16	A'	1473	1338	16.55
17	A'	1397	1269	0.00
18	A'	1360	1235	1.50
19	A'	1254	1139	0.00
20	A'	1166	1058	0.68
21	A'	1069	971	0.00
22	A'	984	893	27.44
23	A'	969	879	0.00
24	A'	674	612	0.00
25	A'	555	504	18.38
26	A'	288	261	0.00
27	A'	198	179	0.31
28	A"	3225	2928	63.55
29	A"	3225	2928	0.09
30	A"	1580	1435	0.00
31	A"	1580	1435	12.16
32	A"	1157	1051	0.00
33	A"	1157	1050	2.68
34	A"	1117	1014	2.41
35	A"	1091	991	0.00
36	A"	884	803	0.00
37	A"	766	695	62.37
38	A"	516	468	0.00
39	A"	348	316	0.02
40	A"	136	123	0.00
41	A"	125	114	0.56
42	A"	57	51	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.886	-2.599	0.000
C2	1.069	-1.528	0.000
H3	-0.968	-1.220	0.000
C4	0.000	-0.735	0.000
H5	0.968	1.220	0.000
C6	0.000	0.735	0.000
H7	-0.886	2.599	0.000
C8	-1.069	1.528	0.000
H9	-2.682	0.067	0.000
H10	-3.023	1.559	0.878
H11	-3.023	1.559	-0.878
C12	-2.521	1.143	0.000
H13	2.682	-0.067	0.000
H14	3.023	-1.559	0.878
H15	3.023	-1.559	-0.878
C16	2.521	-1.143	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0860	2.3097	2.0636	3.8198	3.4493	5.4911	4.5667	4.4535	5.7739	5.7739	5.0608	3.1040	2.5340	2.5340	2.1895
C2	1.0860		2.0598	1.3314	2.7504	2.5030	4.5667	3.7303	4.0761	5.2009	5.2009	4.4754	2.1762	2.1426	2.1426	1.5025
H3	2.3097	2.0598		1.0824	3.1144	2.1814	3.8198	2.7504	2.1438	3.5667	3.5667	2.8285	3.8271	4.1001	4.1001	3.4898
C4	2.0636	1.3314	1.0824		2.1813	1.4697	3.4493	2.5030	2.7991	3.8952	3.8952	3.1440	2.7636	3.2542	3.2542	2.5542
H5	3.8198	2.7504	3.1144	2.1813		1.0824	2.3097	2.0598	3.8271	4.1001	4.1001	3.4898	2.1438	3.5666	3.5666	2.8285
C6	3.4493	2.5030	2.1814	1.4697	1.0824		2.0636	1.3314	2.7636	3.2542	3.2542	2.5542	2.7991	3.8952	3.8952	3.1440
H7	5.4911	4.5667	3.8198	3.4493	2.3097	2.0636		1.0860	3.1040	2.5340	2.5340	2.1895	4.4535	5.7738	5.7738	5.0607
C8	4.5667	3.7303	2.7504	2.5030	2.0598	1.3314	1.0860		2.1762	2.1426	2.1426	1.5025	4.0760	5.2009	5.2009	4.4754
H9	4.4535	4.0761	2.1438	2.7991	3.8271	2.7636	3.1040	2.1762		1.7646	1.7646	1.0880	5.3652	5.9967	5.9967	5.3421
H10	5.7739	5.2009	3.5667	3.8952	4.1001	3.2542	2.5340	2.1426	1.7646		1.7570	1.0937	5.9967	6.8028	7.0260	6.2302
H11	5.7739	5.2009	3.5667	3.8952	4.1001	3.2542	2.5340	2.1426	1.7646	1.7570		1.0937	5.9967	7.0260	6.8028	6.2302
C12	5.0608	4.4754	2.8285	3.1440	3.4898	2.5542	2.1895	1.5025	1.0880	1.0937	1.0937		5.3421	6.2302	6.2302	5.5370
H13	3.1040	2.1762	3.8271	2.7636	2.1438	2.7991	4.4535	4.0760	5.3652	5.9967	5.9967	5.3421		1.7646	1.7646	1.0880
H14	2.5340	2.1426	4.1001	3.2542	3.5666	3.8952	5.7738	5.2009	5.9967	6.8028	7.0260	6.2302	1.7646		1.7570	1.0937
H15	2.5340	2.1426	4.1001	3.2542	3.5666	3.8952	5.7738	5.2009	5.9967	7.0260	6.8028	6.2302	1.7646	1.7570		1.0937
C16	2.1895	1.5025	3.4898	2.5542	2.8285	3.1440	5.0607	4.4754	5.3421	6.2302	6.2302	5.5370	1.0880	1.0937	1.0937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.863	H1	C2	C16	114.573
C2	C4	H3	116.777	C2	C4	C6	126.586
C2	C16	H13	113.326	C2	C16	H14	110.237
C2	C16	H15	110.237	H3	C4	C6	116.637
C4	C2	C16	128.564	C4	C6	H5	116.637
C4	C6	C8	126.586	H5	C6	C8	116.777
C6	C8	H7	116.863	C6	C8	C12	128.565
H7	C8	C12	114.572	C8	C12	H9	113.326
C8	C12	H10	110.236	C8	C12	H11	110.236
H9	C12	H10	107.963	H9	C12	H11	107.963
H10	C12	H11	106.873	H13	C16	H14	107.963
H13	C16	H15	107.963	H14	C16	H15	106.873

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

using model chemistry: HF/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	CHELPG
1	H	0.020	0.100
2	C	-0.124	-0.252
3	H	0.013	0.119
4	C	-0.046	-0.114
5	H	0.013	0.119
6	C	-0.046	-0.114
7	H	0.020	0.100
8	C	-0.124	-0.252
9	H	0.036	-0.053
10	H	0.044	-0.050
11	H	0.044	-0.050
12	C	0.014	0.300
13	H	0.036	-0.053
14	H	0.044	-0.050
15	H	0.044	-0.050
16	C	0.014	0.300

	x	y	z
x	14.086	-4.330	0.000
y	-4.330	11.723	0.000
z	0.000	0.000	5.690

<r²>	247.432
(<r²>)^1/2	15.730

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

using model chemistry: HF/cc-pVDZ

States and conformations

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