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	hartrees
Energy at 0K	-233.015535
Energy at 298.15K	-233.025257
Nuclear repulsion energy	213.601104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3036	58.57
2	A'	3350	3029	0.00
3	A'	3310	2993	0.00
4	A'	3308	2991	43.12
5	A'	3280	2966	26.38
6	A'	3277	2963	0.00
7	A'	3176	2872	0.00
8	A'	3176	2872	93.47
9	A'	1890	1709	0.00
10	A'	1816	1642	14.43
11	A'	1615	1460	0.00
12	A'	1612	1457	18.46
13	A'	1595	1442	0.00
14	A'	1557	1408	4.19
15	A'	1541	1393	0.00
16	A'	1493	1350	14.54
17	A'	1411	1276	0.00
18	A'	1374	1242	1.17
19	A'	1262	1141	0.00
20	A'	1175	1063	0.39
21	A'	1074	971	0.00
22	A'	982	888	24.84
23	A'	965	873	0.00
24	A'	676	612	0.00
25	A'	558	505	16.86
26	A'	289	261	0.00
27	A'	199	180	0.23
28	A"	3220	2911	59.18
29	A"	3220	2911	0.02
30	A"	1605	1452	0.01
31	A"	1605	1451	12.44
32	A"	1167	1055	0.00
33	A"	1167	1055	7.16
34	A"	1122	1015	4.13
35	A"	1099	994	0.00
36	A"	882	798	0.00
37	A"	768	694	87.07
38	A"	513	464	0.00
39	A"	344	311	0.24
40	A"	117	106	0.00
41	A"	108	97	0.94
42	A"	48	43	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	0.887	-2.591	0.000
C2	1.068	-1.528	0.000
H3	-0.961	-1.217	0.000
C4	0.000	-0.735	0.000
H5	0.961	1.217	0.000
C6	0.000	0.735	0.000
H7	-0.887	2.591	0.000
C8	-1.068	1.528	0.000
H9	-2.678	0.070	0.000
H10	-3.020	1.552	0.874
H11	-3.020	1.552	-0.874
C12	-2.521	1.141	0.000
H13	2.678	-0.070	0.000
H14	3.020	-1.552	0.874
H15	3.020	-1.552	-0.874
C16	2.521	-1.141	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0790	2.3030	2.0575	3.8091	3.4419	5.4774	4.5592	4.4492	5.7614	5.7614	5.0537	3.0926	2.5284	2.5284	2.1853
C2	1.0790		2.0535	1.3306	2.7469	2.5017	4.5592	3.7283	4.0735	5.1927	5.1927	4.4726	2.1715	2.1383	2.1383	1.5034
H3	2.3030	2.0535		1.0758	3.1023	2.1757	3.8091	2.7469	2.1462	3.5596	3.5596	2.8270	3.8163	4.0899	4.0899	3.4835
C4	2.0575	1.3306	1.0758		2.1757	1.4690	3.4419	2.5017	2.7968	3.8875	3.8875	3.1420	2.7596	3.2484	3.2484	2.5537
H5	3.8091	2.7469	3.1023	2.1757		1.0758	2.3030	2.0535	3.8164	4.0899	4.0899	3.4835	2.1461	3.5596	3.5596	2.8269
C6	3.4419	2.5017	2.1757	1.4690	1.0758		2.0575	1.3306	2.7596	3.2484	3.2484	2.5537	2.7968	3.8875	3.8875	3.1420
H7	5.4774	4.5592	3.8091	3.4419	2.3030	2.0575		1.0790	3.0926	2.5284	2.5284	2.1853	4.4491	5.7613	5.7613	5.0537
C8	4.5592	3.7283	2.7469	2.5017	2.0535	1.3306	1.0790		2.1715	2.1383	2.1383	1.5034	4.0734	5.1926	5.1926	4.4726
H9	4.4492	4.0735	2.1462	2.7968	3.8164	2.7596	3.0926	2.1715		1.7539	1.7539	1.0816	5.3588	5.9890	5.9890	5.3388
H10	5.7614	5.1927	3.5596	3.8875	4.0899	3.2484	2.5284	2.1383	1.7539		1.7476	1.0871	5.9890	6.7909	7.0122	6.2224
H11	5.7614	5.1927	3.5596	3.8875	4.0899	3.2484	2.5284	2.1383	1.7539	1.7476		1.0871	5.9890	7.0122	6.7909	6.2224
C12	5.0537	4.4726	2.8270	3.1420	3.4835	2.5537	2.1853	1.5034	1.0816	1.0871	1.0871		5.3388	6.2224	6.2224	5.5344
H13	3.0926	2.1715	3.8163	2.7596	2.1461	2.7968	4.4491	4.0734	5.3588	5.9890	5.9890	5.3388		1.7539	1.7539	1.0816
H14	2.5284	2.1383	4.0899	3.2484	3.5596	3.8875	5.7613	5.1926	5.9890	6.7909	7.0122	6.2224	1.7539		1.7476	1.0871
H15	2.5284	2.1383	4.0899	3.2484	3.5596	3.8875	5.7613	5.1926	5.9890	7.0122	6.7909	6.2224	1.7539	1.7476		1.0871
C16	2.1853	1.5034	3.4835	2.5537	2.8269	3.1420	5.0537	4.4726	5.3388	6.2224	6.2224	5.5344	1.0816	1.0871	1.0871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.891	H1	C2	C16	114.612
C2	C4	H3	116.758	C2	C4	C6	126.585
C2	C16	H13	113.278	C2	C16	H14	110.228
C2	C16	H15	110.228	H3	C4	C6	116.658
C4	C2	C16	128.497	C4	C6	H5	116.657
C4	C6	C8	126.585	H5	C6	C8	116.758
C6	C8	H7	116.891	C6	C8	C12	128.497
H7	C8	C12	114.612	C8	C12	H9	113.278
C8	C12	H10	110.227	C8	C12	H11	110.227
H9	C12	H10	107.941	H9	C12	H11	107.941
H10	C12	H11	106.992	H13	C16	H14	107.941
H13	C16	H15	107.941	H14	C16	H15	106.992

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

using model chemistry: HF/6-31+G**

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	ESP
1	H	0.143	0.108	0.078
2	C	0.007	-0.276	-0.091
3	H	0.141	0.121	0.182
4	C	-0.192	-0.112	-0.258
5	H	0.141	0.121	0.179
6	C	-0.192	-0.112	-0.253
7	H	0.143	0.108	0.084
8	C	0.007	-0.276	-0.111
9	H	0.127	-0.059	0.005
10	H	0.137	-0.059	0.001
11	H	0.137	-0.059	0.001
12	C	-0.499	0.336	0.091
13	H	0.127	-0.059	0.013
14	H	0.137	-0.059	0.005
15	H	0.137	-0.059	0.005
16	C	-0.499	0.336	0.068

	x	y	z
x	14.282	-4.521	0.000
y	-4.521	12.130	0.000
z	0.000	0.000	7.378

<r²>	247.206
(<r²>)^1/2	15.723

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

using model chemistry: HF/6-31+G**

States and conformations

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