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	hartrees
Energy at 0K	-233.050889
Energy at 298.15K	-233.060667
Nuclear repulsion energy	213.827949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3029	61.21
2	A'	3327	3022	0.00
3	A'	3286	2985	0.00
4	A'	3283	2982	50.79
5	A'	3260	2962	24.51
6	A'	3256	2958	0.00
7	A'	3159	2870	0.02
8	A'	3158	2869	95.15
9	A'	1889	1716	0.00
10	A'	1815	1649	12.12
11	A'	1610	1462	0.00
12	A'	1606	1459	18.17
13	A'	1589	1443	0.00
14	A'	1549	1407	4.02
15	A'	1532	1392	0.00
16	A'	1487	1351	13.91
17	A'	1405	1276	0.00
18	A'	1368	1243	1.25
19	A'	1258	1143	0.00
20	A'	1171	1064	0.78
21	A'	1070	972	0.00
22	A'	978	889	24.86
23	A'	961	873	0.00
24	A'	674	612	0.00
25	A'	556	505	17.45
26	A'	289	262	0.00
27	A'	199	181	0.28
28	A"	3199	2906	73.81
29	A"	3198	2906	0.42
30	A"	1601	1454	0.03
31	A"	1601	1454	13.20
32	A"	1166	1059	0.00
33	A"	1165	1059	4.21
34	A"	1123	1020	3.36
35	A"	1099	998	0.00
36	A"	885	804	0.00
37	A"	767	697	73.58
38	A"	516	469	0.00
39	A"	347	315	0.08
40	A"	125	114	0.00
41	A"	115	104	0.58
42	A"	53	49	0.30

Atom	x (Å)	y (Å)	z (Å)
H1	0.884	-2.589	0.000
C2	1.065	-1.525	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	-0.884	2.589	0.000
C8	-1.065	1.525	0.000
H9	-2.676	0.070	0.000
H10	-3.016	1.553	0.874
H11	-3.016	1.553	-0.874
C12	-2.518	1.140	0.000
H13	2.676	-0.070	0.000
H14	3.016	-1.553	0.874
H15	3.016	-1.553	-0.874
C16	2.518	-1.140	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0791	2.3003	2.0545	3.8059	3.4388	5.4714	4.5525	4.4433	5.7555	5.7555	5.0474	3.0917	2.5263	2.5263	2.1841
C2	1.0791		2.0504	1.3266	2.7433	2.4979	4.5524	3.7205	4.0671	5.1857	5.1857	4.4654	2.1711	2.1376	2.1376	1.5030
H3	2.3003	2.0504		1.0757	3.1011	2.1748	3.8059	2.7433	2.1430	3.5567	3.5567	2.8234	3.8143	4.0863	4.0863	3.4806
C4	2.0545	1.3266	1.0757		2.1747	1.4686	3.4388	2.4979	2.7943	3.8845	3.8845	3.1388	2.7575	3.2447	3.2447	2.5503
H5	3.8059	2.7433	3.1011	2.1747		1.0757	2.3003	2.0504	3.8144	4.0863	4.0863	3.4806	2.1429	3.5566	3.5566	2.8234
C6	3.4388	2.4979	2.1748	1.4686	1.0757		2.0545	1.3266	2.7575	3.2448	3.2448	2.5504	2.7943	3.8845	3.8845	3.1387
H7	5.4714	4.5524	3.8059	3.4388	2.3003	2.0545		1.0791	3.0917	2.5263	2.5263	2.1841	4.4432	5.7554	5.7554	5.0473
C8	4.5525	3.7205	2.7433	2.4979	2.0504	1.3266	1.0791		2.1711	2.1376	2.1376	1.5030	4.0670	5.1856	5.1856	4.4654
H9	4.4433	4.0671	2.1430	2.7943	3.8144	2.7575	3.0917	2.1711		1.7547	1.7547	1.0817	5.3541	5.9828	5.9828	5.3330
H10	5.7555	5.1857	3.5567	3.8845	4.0863	3.2448	2.5263	2.1376	1.7547		1.7483	1.0875	5.9827	6.7839	7.0056	6.2156
H11	5.7555	5.1857	3.5567	3.8845	4.0863	3.2448	2.5263	2.1376	1.7547	1.7483		1.0875	5.9827	7.0056	6.7839	6.2156
C12	5.0474	4.4654	2.8234	3.1388	3.4806	2.5504	2.1841	1.5030	1.0817	1.0875	1.0875		5.3330	6.2156	6.2156	5.5277
H13	3.0917	2.1711	3.8143	2.7575	2.1429	2.7943	4.4432	4.0670	5.3541	5.9827	5.9827	5.3330		1.7547	1.7547	1.0817
H14	2.5263	2.1376	4.0863	3.2447	3.5566	3.8845	5.7554	5.1856	5.9828	6.7839	7.0056	6.2156	1.7547		1.7483	1.0875
H15	2.5263	2.1376	4.0863	3.2447	3.5566	3.8845	5.7554	5.1856	5.9828	7.0056	6.7839	6.2156	1.7547	1.7483		1.0875
C16	2.1841	1.5030	3.4806	2.5503	2.8234	3.1387	5.0473	4.4654	5.3330	6.2156	6.2156	5.5277	1.0817	1.0875	1.0875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.926	H1	C2	C16	114.526
C2	C4	H3	116.798	C2	C4	C6	126.590
C2	C16	H13	113.272	C2	C16	H14	110.182
C2	C16	H15	110.182	H3	C4	C6	116.612
C4	C2	C16	128.548	C4	C6	H5	116.612
C4	C6	C8	126.591	H5	C6	C8	116.798
C6	C8	H7	116.925	C6	C8	C12	128.549
H7	C8	C12	114.526	C8	C12	H9	113.272
C8	C12	H10	110.182	C8	C12	H11	110.182
H9	C12	H10	107.988	H9	C12	H11	107.988
H10	C12	H11	107.000	H13	C16	H14	107.988
H13	C16	H15	107.988	H14	C16	H15	107.000

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
1	H	0.094
2	C	-0.147
3	H	0.094
4	C	-0.128
5	H	0.094
6	C	-0.128
7	H	0.094
8	C	-0.147
9	H	0.091
10	H	0.100
11	H	0.100
12	C	-0.206
13	H	0.091
14	H	0.100
15	H	0.100
16	C	-0.206

	x	y	z
x	14.075	-4.369	0.000
y	-4.369	11.734	0.000
z	0.000	0.000	6.117

<r²>	246.423
(<r²>)^1/2	15.698

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)-)