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	hartrees
Energy at 0K	-234.715456
Energy at 298.15K	-234.725365
HF Energy	-234.715456
Nuclear repulsion energy	216.684612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3107	16.10
2	A'	3200	3080	1.40
3	A'	3137	3020	12.57
4	A'	3132	3015	25.65
5	A'	3109	2993	3.74
6	A'	3093	2977	39.68
7	A'	3036	2923	20.07
8	A'	2991	2879	27.63
9	A'	1708	1644	15.92
10	A'	1653	1591	3.82
11	A'	1514	1458	7.06
12	A'	1481	1426	9.17
13	A'	1470	1415	13.85
14	A'	1422	1369	2.46
15	A'	1408	1356	1.01
16	A'	1395	1343	5.64
17	A'	1331	1281	0.38
18	A'	1311	1262	10.31
19	A'	1180	1136	0.42
20	A'	1078	1038	3.72
21	A'	1050	1011	4.48
22	A'	936	901	2.39
23	A'	806	776	6.67
24	A'	721	694	2.16
25	A'	429	413	0.53
26	A'	284	274	2.27
27	A'	189	182	0.28
28	A"	3104	2988	25.89
29	A"	3002	2890	15.05
30	A"	1506	1450	7.54
31	A"	1307	1258	0.49
32	A"	1108	1067	3.75
33	A"	1051	1012	11.14
34	A"	1006	969	1.33
35	A"	940	905	47.56
36	A"	839	808	3.08
37	A"	768	739	1.03
38	A"	635	611	27.62
39	A"	390	376	0.11
40	A"	295	284	0.08
41	A"	129	124	0.30
42	A"	78	75	0.41

Atom	x (Å)	y (Å)	z (Å)
H1	-2.042	1.235	0.000
C2	-1.213	0.532	0.000
H3	-0.000	2.194	0.000
C4	0.000	1.107	0.000
H5	1.446	-0.540	0.000
C6	1.336	0.533	0.000
H7	3.428	0.840	0.000
H8	2.391	2.365	0.000
C9	2.442	1.283	0.000
H10	-2.365	-0.999	0.864
H11	-2.365	-0.999	-0.864
C12	-1.699	-0.893	0.000
H13	-1.261	-3.003	0.000
H14	-0.076	-2.053	-0.884
H15	-0.076	-2.053	0.884
C16	-0.713	-2.060	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0866	2.2552	2.0456	3.9135	3.4501	5.4838	4.5745	4.4838	2.4170	2.4170	2.1554	4.3092	3.9314	3.9314	3.5522
C2	1.0866		2.0572	1.3427	2.8672	2.5494	4.6512	4.0436	3.7314	2.1020	2.1020	1.5055	3.5352	2.9592	2.9592	2.6392
H3	2.2552	2.0572		1.0863	3.0925	2.1317	3.6860	2.3975	2.6065	4.0661	4.0661	3.5231	5.3473	4.3384	4.3384	4.3124
C4	2.0456	1.3427	1.0863		2.1919	1.4545	3.4383	2.7017	2.4482	3.2831	3.2831	2.6244	4.2994	3.2827	3.2827	3.2461
H5	3.9135	2.8672	3.0925	2.1919		1.0783	2.4143	3.0545	2.0769	3.9354	3.9354	3.1650	3.6602	2.3216	2.3216	2.6406
C6	3.4501	2.5494	2.1317	1.4545	1.0783		2.1140	2.1140	1.3360	4.0983	4.0983	3.3534	4.3873	3.0764	3.0764	3.3047
H7	5.4838	4.6512	3.6860	3.4383	2.4143	2.1140		1.8446	1.0811	6.1392	6.1392	5.4116	6.0621	4.6289	4.6289	5.0548
H8	4.5745	4.0436	2.3975	2.7017	3.0545	2.1140	1.8446		1.0833	5.8896	5.8896	5.2290	6.4925	5.1370	5.1370	5.4048
C9	4.4838	3.7314	2.6065	2.4482	2.0769	1.3360	1.0811	1.0833		5.3912	5.3912	4.6777	5.6640	4.2722	4.2722	4.5963
H10	2.4170	2.1020	4.0661	3.2831	3.9354	4.0983	6.1392	5.8896	5.3912		1.7287	1.0966	2.4460	3.0675	2.5205	2.1453
H11	2.4170	2.1020	4.0661	3.2831	3.9354	4.0983	6.1392	5.8896	5.3912	1.7287		1.0966	2.4460	2.5205	3.0675	2.1453
C12	2.1554	1.5055	3.5231	2.6244	3.1650	3.3534	5.4116	5.2290	4.6777	1.0966	1.0966		2.1549	2.1819	2.1819	1.5272
H13	4.3092	3.5352	5.3473	4.2994	3.6602	4.3873	6.0621	6.4925	5.6640	2.4460	2.4460	2.1549		1.7573	1.7573	1.0910
H14	3.9314	2.9592	4.3384	3.2827	2.3216	3.0764	4.6289	5.1370	4.2722	3.0675	2.5205	2.1819	1.7573		1.7684	1.0897
H15	3.9314	2.9592	4.3384	3.2827	2.3216	3.0764	4.6289	5.1370	4.2722	2.5205	3.0675	2.1819	1.7573	1.7684		1.0897
C16	3.5522	2.6392	4.3124	3.2461	2.6406	3.3047	5.0548	5.4048	4.5963	2.1453	2.1453	1.5272	1.0910	1.0897	1.0897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.310	H1	C2	C12	111.492
C2	C4	H3	115.359	C2	C4	C6	131.366
C2	C12	H10	106.709	C2	C12	H11	106.709
C2	C12	C16	120.975	H3	C4	C6	113.275
C4	C2	C12	134.199	C4	C6	H5	119.116
C4	C6	C9	122.592	H5	C6	C9	118.292
C6	C9	H7	121.629	C6	C9	H8	121.459
H7	C9	H8	116.912	H10	C12	H11	104.029
H10	C12	C16	108.578	H11	C12	C16	108.578
C12	C16	H13	109.654	C12	C16	H14	111.889
C12	C16	H15	111.889	H13	C16	H14	107.374
H13	C16	H15	107.374	H14	C16	H15	108.458

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: B3LYP/Def2TZVPP

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	0.098
2	C	-0.149
3	H	0.087
4	C	-0.083
5	H	0.095
6	C	-0.079
7	H	0.103
8	H	0.084
9	C	-0.230
10	H	0.066
11	H	0.066
12	C	-0.046
13	H	0.087
14	H	0.082
15	H	0.082
16	C	-0.263

	x	y	z	Total
	-0.596	-0.521	0.000	0.792
CHELPG
AIM
ESP

	x	y	z
x	16.359	2.736	0.000
y	2.736	11.472	0.000
z	0.000	0.000	7.576

<r²>	219.576
(<r²>)^1/2	14.818

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)