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	hartrees
Energy at 0K	-233.034805
Energy at 298.15K	-233.044548
Nuclear repulsion energy	213.795270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3028	74.95
2	A'	3341	3021	0.00
3	A'	3301	2986	0.00
4	A'	3298	2983	62.68
5	A'	3273	2960	29.86
6	A'	3269	2957	0.00
7	A'	3176	2873	0.00
8	A'	3176	2872	107.16
9	A'	1895	1714	0.00
10	A'	1820	1646	11.18
11	A'	1626	1471	0.00
12	A'	1623	1468	18.48
13	A'	1598	1445	0.00
14	A'	1563	1413	4.32
15	A'	1547	1399	0.00
16	A'	1497	1354	15.61
17	A'	1413	1278	0.00
18	A'	1377	1246	1.17
19	A'	1264	1143	0.00
20	A'	1178	1066	0.61
21	A'	1074	971	0.00
22	A'	981	887	22.53
23	A'	962	870	0.00
24	A'	675	610	0.00
25	A'	557	504	16.80
26	A'	288	261	0.00
27	A'	199	180	0.32
28	A"	3213	2906	86.02
29	A"	3213	2906	0.00
30	A"	1619	1464	0.01
31	A"	1619	1464	13.68
32	A"	1170	1059	0.00
33	A"	1170	1058	5.31
34	A"	1122	1015	2.51
35	A"	1097	992	0.00
36	A"	884	800	0.00
37	A"	765	692	77.22
38	A"	514	465	0.00
39	A"	346	313	0.12
40	A"	120	109	0.00
41	A"	110	100	0.50
42	A"	53	48	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	0.882	-2.590	0.000
C2	1.064	-1.526	0.000
H3	-0.962	-1.216	0.000
C4	0.000	-0.734	0.000
H5	0.962	1.216	0.000
C6	0.000	0.734	0.000
H7	-0.882	2.590	0.000
C8	-1.064	1.526	0.000
H9	-2.681	0.075	0.000
H10	-3.017	1.556	0.873
H11	-3.017	1.556	-0.873
C12	-2.518	1.144	0.000
H13	2.681	-0.075	0.000
H14	3.017	-1.556	0.873
H15	3.017	-1.556	-0.873
C16	2.518	-1.144	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0790	2.2991	2.0542	3.8065	3.4389	5.4713	4.5528	4.4494	5.7576	5.7576	5.0493	3.0919	2.5275	2.5275	2.1833
C2	1.0790		2.0498	1.3267	2.7442	2.4985	4.5528	3.7214	4.0735	5.1884	5.1884	4.4677	2.1724	2.1389	2.1389	1.5029
H3	2.2991	2.0498		1.0757	3.1010	2.1747	3.8066	2.7442	2.1503	3.5595	3.5595	2.8266	3.8175	4.0876	4.0876	3.4804
C4	2.0542	1.3267	1.0757		2.1747	1.4687	3.4389	2.4986	2.8007	3.8871	3.8871	3.1410	2.7611	3.2464	3.2464	2.5509
H5	3.8065	2.7442	3.1010	2.1747		1.0757	2.2991	2.0498	3.8175	4.0876	4.0876	3.4804	2.1502	3.5594	3.5594	2.8265
C6	3.4389	2.4985	2.1747	1.4687	1.0757		2.0542	1.3267	2.7611	3.2464	3.2464	2.5509	2.8006	3.8870	3.8870	3.1410
H7	5.4713	4.5528	3.8066	3.4389	2.2991	2.0542		1.0790	3.0919	2.5275	2.5275	2.1833	4.4493	5.7575	5.7575	5.0493
C8	4.5528	3.7214	2.7442	2.4986	2.0498	1.3267	1.0790		2.1724	2.1389	2.1389	1.5029	4.0735	5.1884	5.1884	4.4676
H9	4.4494	4.0735	2.1503	2.8007	3.8175	2.7611	3.0919	2.1724		1.7513	1.7513	1.0810	5.3645	5.9910	5.9910	5.3399
H10	5.7576	5.1884	3.5595	3.8871	4.0876	3.2464	2.5275	2.1389	1.7513		1.7451	1.0866	5.9909	6.7893	7.0100	6.2196
H11	5.7576	5.1884	3.5595	3.8871	4.0876	3.2464	2.5275	2.1389	1.7513	1.7451		1.0866	5.9909	7.0100	6.7893	6.2196
C12	5.0493	4.4677	2.8266	3.1410	3.4804	2.5509	2.1833	1.5029	1.0810	1.0866	1.0866		5.3399	6.2196	6.2196	5.5307
H13	3.0919	2.1724	3.8175	2.7611	2.1502	2.8006	4.4493	4.0735	5.3645	5.9909	5.9909	5.3399		1.7513	1.7513	1.0810
H14	2.5275	2.1389	4.0876	3.2464	3.5594	3.8870	5.7575	5.1884	5.9910	6.7893	7.0100	6.2196	1.7513		1.7451	1.0866
H15	2.5275	2.1389	4.0876	3.2464	3.5594	3.8870	5.7575	5.1884	5.9910	7.0100	6.7893	6.2196	1.7513	1.7451		1.0866
C16	2.1833	1.5029	3.4804	2.5509	2.8265	3.1410	5.0493	4.4676	5.3399	6.2196	6.2196	5.5307	1.0810	1.0866	1.0866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.910	H1	C2	C16	114.481
C2	C4	H3	116.747	C2	C4	C6	126.643
C2	C16	H13	113.440	C2	C16	H14	110.352
C2	C16	H15	110.352	H3	C4	C6	116.611
C4	C2	C16	128.608	C4	C6	H5	116.610
C4	C6	C8	126.643	H5	C6	C8	116.747
C6	C8	H7	116.910	C6	C8	C12	128.609
H7	C8	C12	114.481	C8	C12	H9	113.440
C8	C12	H10	110.352	C8	C12	H11	110.352
H9	C12	H10	107.797	H9	C12	H11	107.797
H10	C12	H11	106.841	H13	C16	H14	107.797
H13	C16	H15	107.797	H14	C16	H15	106.841

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

using model chemistry: HF/6-311G*

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	0.204	0.112	0.078
2	C	-0.191	-0.270	-0.068
3	H	0.214	0.129	0.184
4	C	-0.239	-0.122	-0.267
5	H	0.214	0.129	0.181
6	C	-0.239	-0.122	-0.263
7	H	0.204	0.112	0.084
8	C	-0.191	-0.270	-0.088
9	H	0.218	-0.052	0.019
10	H	0.218	-0.053	0.013
11	H	0.218	-0.053	0.013
12	C	-0.643	0.311	0.040
13	H	0.218	-0.052	0.028
14	H	0.218	-0.053	0.017
15	H	0.218	-0.053	0.017
16	C	-0.643	0.311	0.014

	x	y	z
x	13.873	-4.361	0.000
y	-4.361	11.631	0.000
z	0.000	0.000	5.958

<r²>	246.740
(<r²>)^1/2	15.708

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

using model chemistry: HF/6-311G*

States and conformations

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