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	hartrees
Energy at 0K	-230.187547
Energy at 298.15K	-230.197012
Nuclear repulsion energy	213.286159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3078	2.02
2	A'	3769	3078	0.00
3	A'	3731	3046	10.60
4	A'	3729	3045	0.00
5	A'	3695	3017	0.00
6	A'	3693	3015	68.27
7	A'	3564	2910	0.15
8	A'	3564	2910	4.61
9	A'	2096	1711	0.00
10	A'	2033	1660	11.70
11	A'	1830	1494	0.00
12	A'	1829	1493	5.69
13	A'	1743	1423	0.00
14	A'	1737	1418	9.41
15	A'	1712	1398	0.00
16	A'	1618	1321	37.08
17	A'	1507	1230	0.00
18	A'	1469	1199	0.15
19	A'	1355	1106	0.00
20	A'	1269	1036	3.57
21	A'	1160	947	0.00
22	A'	1087	887	6.98
23	A'	1056	862	0.00
24	A'	720	588	0.00
25	A'	596	487	12.82
26	A'	303	247	0.00
27	A'	209	171	0.25
28	A"	3722	3039	0.00
29	A"	3722	3039	1.51
30	A"	1821	1487	0.00
31	A"	1821	1487	4.92
32	A"	1275	1041	0.00
33	A"	1274	1040	0.09
34	A"	1230	1004	0.13
35	A"	1201	981	0.00
36	A"	950	775	0.00
37	A"	817	667	22.75
38	A"	558	455	0.00
39	A"	358	292	0.01
40	A"	92	75	0.00
41	A"	85	70	0.15
42	A"	48	39	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-0.896	2.603	0.000
C2	-1.058	1.530	0.000
H3	0.974	1.213	0.000
C4	0.000	0.743	0.000
H5	-0.974	-1.213	0.000
C6	0.000	-0.743	0.000
H7	0.896	-2.603	0.000
C8	1.058	-1.530	0.000
H9	2.659	-0.055	0.000
H10	3.024	-1.537	0.877
H11	3.024	-1.537	-0.877
C12	2.524	-1.130	0.000
H13	-2.659	0.055	0.000
H14	-3.024	1.537	0.877
H15	-3.024	1.537	-0.877
C16	-2.524	1.130	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0848	2.3298	2.0641	3.8173	3.4642	5.5056	4.5719	4.4389	5.7678	5.7678	5.0628	3.0986	2.5367	2.5367	2.1958
C2	1.0848		2.0570	1.3186	2.7452	2.5080	4.5719	3.7211	4.0413	5.1804	5.1804	4.4621	2.1771	2.1525	2.1525	1.5198
H3	2.3298	2.0570		1.0819	3.1125	2.1860	3.8173	2.7452	2.1091	3.5400	3.5400	2.8096	3.8137	4.1059	4.1059	3.4996
C4	2.0641	1.3186	1.0819		2.1860	1.4868	3.4642	2.5080	2.7766	3.8873	3.8873	3.1435	2.7468	3.2467	3.2467	2.5536
H5	3.8173	2.7452	3.1125	2.1860		1.0819	2.3298	2.0570	3.8137	4.1059	4.1059	3.4996	2.1091	3.5401	3.5401	2.8096
C6	3.4642	2.5080	2.1860	1.4868	1.0819		2.0641	1.3186	2.7468	3.2467	3.2467	2.5536	2.7766	3.8873	3.8873	3.1435
H7	5.5056	4.5719	3.8173	3.4642	2.3298	2.0641		1.0848	3.0986	2.5367	2.5367	2.1958	4.4389	5.7678	5.7678	5.0628
C8	4.5719	3.7211	2.7452	2.5080	2.0570	1.3186	1.0848		2.1771	2.1525	2.1525	1.5198	4.0413	5.1805	5.1805	4.4622
H9	4.4389	4.0413	2.1091	2.7766	3.8137	2.7468	3.0986	2.1771		1.7597	1.7597	1.0833	5.3196	5.9665	5.9665	5.3172
H10	5.7678	5.1804	3.5400	3.8873	4.1059	3.2467	2.5367	2.1525	1.7597		1.7540	1.0881	5.9665	6.7836	7.0067	6.2177
H11	5.7678	5.1804	3.5400	3.8873	4.1059	3.2467	2.5367	2.1525	1.7597	1.7540		1.0881	5.9665	7.0067	6.7836	6.2177
C12	5.0628	4.4621	2.8096	3.1435	3.4996	2.5536	2.1958	1.5198	1.0833	1.0881	1.0881		5.3172	6.2177	6.2177	5.5312
H13	3.0986	2.1771	3.8137	2.7468	2.1091	2.7766	4.4389	4.0413	5.3196	5.9665	5.9665	5.3172		1.7597	1.7597	1.0833
H14	2.5367	2.1525	4.1059	3.2467	3.5401	3.8873	5.7678	5.1805	5.9665	6.7836	7.0067	6.2177	1.7597		1.7540	1.0881
H15	2.5367	2.1525	4.1059	3.2467	3.5401	3.8873	5.7678	5.1805	5.9665	7.0067	6.7836	6.2177	1.7597	1.7540		1.0881
C16	2.1958	1.5198	3.4996	2.5536	2.8096	3.1435	5.0628	4.4622	5.3172	6.2177	6.2177	5.5312	1.0833	1.0881	1.0881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	118.038	H1	C2	C16	113.880
C2	C4	H3	117.603	C2	C4	C6	126.647
C2	C16	H13	112.433	C2	C16	H14	110.149
C2	C16	H15	110.149	H3	C4	C6	115.750
C4	C2	C16	128.082	C4	C6	H5	115.750
C4	C6	C8	126.647	H5	C6	C8	117.603
C6	C8	H7	118.038	C6	C8	C12	128.082
H7	C8	C12	113.880	C8	C12	H9	112.433
C8	C12	H10	110.149	C8	C12	H11	110.149
H9	C12	H10	108.270	H9	C12	H11	108.270
H10	C12	H11	107.413	H13	C16	H14	108.270
H13	C16	H15	108.270	H14	C16	H15	107.413

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

using model chemistry: HF/STO-3G

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	0.055
2	C	-0.050
3	H	0.058
4	C	-0.073
5	H	0.058
6	C	-0.073
7	H	0.055
8	C	-0.050
9	H	0.066
10	H	0.066
11	H	0.066
12	C	-0.187
13	H	0.066
14	H	0.066
15	H	0.066
16	C	-0.187

	x	y	z
x	8.261	-3.021	0.000
y	-3.021	6.866	0.000
z	0.000	0.000	2.241

<r²>	245.303
(<r²>)^1/2	15.662

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

using model chemistry: HF/STO-3G

States and conformations

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