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	hartrees
Energy at 0K	-234.549533
Energy at 298.15K	-234.559032
HF Energy	-234.549533
Nuclear repulsion energy	219.097039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3120	16.00
2	A	3095	3047	38.68
3	A	3088	3041	11.32
4	A	3073	3026	26.18
5	A	3069	3022	26.88
6	A	3058	3012	3.11
7	A	3007	2961	18.96
8	A	2979	2934	16.84
9	A	2966	2921	29.65
10	A	2954	2909	32.08
11	A	1681	1656	4.38
12	A	1658	1633	19.83
13	A	1465	1443	8.38
14	A	1452	1430	2.62
15	A	1443	1420	10.71
16	A	1417	1396	3.09
17	A	1401	1379	9.13
18	A	1373	1352	2.62
19	A	1313	1293	2.95
20	A	1296	1276	1.26
21	A	1265	1245	0.66
22	A	1207	1189	1.85
23	A	1103	1086	2.11
24	A	1071	1055	7.00
25	A	1039	1023	1.97
26	A	1008	992	13.85
27	A	981	966	0.57
28	A	979	964	2.91
29	A	946	932	7.15
30	A	915	901	29.18
31	A	899	885	5.55
32	A	852	839	2.85
33	A	718	707	29.49
34	A	606	597	6.74
35	A	545	536	3.08
36	A	524	516	13.77
37	A	392	386	0.30
38	A	288	284	0.01
39	A	208	205	0.16
40	A	130	128	0.19
41	A	116	114	0.19
42	A	21	20	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.085	-0.668	-0.598
H2	-3.065	-0.278	-0.902
H3	-1.416	-0.625	-1.461
H4	-2.236	-1.726	-0.348
C5	-1.552	0.078	0.587
H6	-2.168	0.031	1.485
C7	-0.412	0.775	0.656
H8	-0.151	1.232	1.609
C9	0.588	0.973	-0.448
H10	0.112	0.871	-1.433
H11	0.958	2.008	-0.417
C12	1.782	0.048	-0.400
H13	2.585	0.298	-1.095
C14	1.917	-1.018	0.389
H15	2.810	-1.636	0.350
H16	1.141	-1.307	1.093

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0978	1.0925	1.0974	1.4991	2.1992	2.5408	3.4968	3.1405	2.8098	4.0568	3.9384	4.7953	4.1375	5.0793	3.6983
H2	1.0978		1.7750	1.7586	2.1530	2.5689	3.2518	4.1329	3.8878	3.4198	4.6524	4.8842	5.6828	5.2001	6.1587	4.7678
H3	1.0925	1.7750		1.7674	2.1695	3.1103	2.7291	3.8047	2.7560	2.1389	3.6958	3.4364	4.1229	3.8328	4.7077	3.6778
H4	1.0974	1.7586	1.7674		2.1447	2.5402	3.2545	4.1148	3.9078	3.6657	4.9145	4.3932	5.2824	4.2776	5.0951	3.6958
C5	1.4991	2.1530	2.1695	2.1447		1.0904	1.3376	2.0829	2.5397	2.7343	3.3212	3.4773	4.4713	3.6439	4.6926	3.0704
H6	2.1992	2.5689	3.1103	2.5402	1.0904		2.0801	2.3513	3.4960	3.7974	4.1594	4.3776	5.4152	4.3586	5.3715	3.5915
C7	2.5408	3.2518	2.7291	3.2545	1.3376	2.0801		1.0893	1.5024	2.1552	2.1324	2.5414	3.5036	2.9520	4.0360	2.6343
H8	3.4968	4.1329	3.8047	4.1148	2.0829	2.3513	1.0893		2.2013	3.0747	2.4367	3.0293	3.9586	3.2910	4.3102	2.8953
C9	3.1405	3.8878	2.7560	3.9078	2.5397	3.4960	1.5024	2.2013		1.0984	1.0997	1.5111	2.2050	2.5360	3.5183	2.8065
H10	2.8098	3.4198	2.1389	3.6657	2.7343	3.7974	2.1552	3.0747	1.0984		1.7436	2.1290	2.5608	3.1853	4.0915	3.4899
H11	4.0568	4.6524	3.6958	4.9145	3.3212	4.1594	2.1324	2.4367	1.0997	1.7436		2.1259	2.4554	3.2750	4.1585	3.6468
C12	3.9384	4.8842	3.4364	4.3932	3.4773	4.3776	2.5414	3.0293	1.5111	2.1290	2.1259		1.0908	1.3333	2.1106	2.1155
H13	4.7953	5.6828	4.1229	5.2824	4.4713	5.4152	3.5036	3.9586	2.2050	2.5608	2.4554	1.0908		2.0930	2.4246	3.0736
C14	4.1375	5.2001	3.8328	4.2776	3.6439	4.3586	2.9520	3.2910	2.5360	3.1853	3.2750	1.3333	2.0930		1.0861	1.0868
H15	5.0793	6.1587	4.7077	5.0951	4.6926	5.3715	4.0360	4.3102	3.5183	4.0915	4.1585	2.1106	2.4246	1.0861		1.8560
H16	3.6983	4.7678	3.6778	3.6958	3.0704	3.5915	2.6343	2.8953	2.8065	3.4899	3.6468	2.1155	3.0736	1.0868	1.8560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.357	C1	C5	C7	127.103
H2	C1	H3	108.272	H2	C1	H4	106.471
H2	C1	C5	111.063	H3	C1	H4	107.620
H3	C1	C5	112.737	H4	C1	C5	110.417
C5	C7	H8	117.882	C5	C7	C9	126.733
H6	C5	C7	117.537	C7	C9	H10	110.974
C7	C9	H11	109.087	C7	C9	C12	114.991
H8	C7	C9	115.363	C9	C12	H13	114.911
C9	C12	C14	126.027	H10	C9	H11	104.972
H10	C9	C12	108.308	H11	C9	C12	107.998
C12	C14	H15	121.120	C12	C14	H16	121.551
H13	C12	C14	119.058	H15	C14	H16	117.328

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)

using model chemistry: B97D3/aug-cc-pVTZ

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	C	-0.347
2	H	0.080
3	H	0.224
4	H	0.117
5	C	-0.346
6	H	0.193
7	C	-0.243
8	H	0.207
9	C	0.207
10	H	0.116
11	H	0.060
12	C	-0.222
13	H	0.234
14	C	-0.730
15	H	0.162
16	H	0.289

	x	y	z	Total
	-0.300	0.111	-0.377	0.494
CHELPG
AIM
ESP

	x	y	z
x	13.472	0.468	0.088
y	0.468	11.159	-0.476
z	0.088	-0.476	10.331

<r²>	201.710
(<r²>)^1/2	14.202

All results from a given calculation for C6H10 (1,4-Hexadiene, (Z)-)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)