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	hartrees
Energy at 0K	-232.984459
Energy at 298.15K	-232.994682
HF Energy	-232.984459
Nuclear repulsion energy	216.991937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3078	28.83
2	A'	3403	3058	2.81
3	A'	3334	2995	35.92
4	A'	3329	2991	22.30
5	A'	3303	2968	10.56
6	A'	3268	2936	61.20
7	A'	3211	2885	26.31
8	A'	3177	2855	44.33
9	A'	1906	1713	9.94
10	A'	1823	1638	1.67
11	A'	1661	1492	4.30
12	A'	1626	1461	1.97
13	A'	1613	1450	11.78
14	A'	1570	1410	2.80
15	A'	1537	1381	2.32
16	A'	1529	1374	10.37
17	A'	1450	1302	0.79
18	A'	1425	1280	7.21
19	A'	1269	1141	0.80
20	A'	1168	1049	3.36
21	A'	1124	1010	2.98
22	A'	999	898	1.94
23	A'	859	772	2.34
24	A'	766	688	3.53
25	A'	454	408	0.95
26	A'	299	268	2.53
27	A'	203	183	0.31
28	A"	3284	2950	48.26
29	A"	3196	2872	30.37
30	A"	1650	1483	4.70
31	A"	1429	1284	0.59
32	A"	1218	1095	3.19
33	A"	1157	1040	9.13
34	A"	1120	1007	0.98
35	A"	1066	958	56.39
36	A"	915	822	5.45
37	A"	833	748	0.79
38	A"	684	614	26.04
39	A"	425	381	0.08
40	A"	332	299	0.01
41	A"	107	96	0.10
42	A"	77	69	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.028	1.267	0.000
C2	-1.209	0.564	0.000
H3	0.027	2.192	0.000
C4	0.000	1.114	0.000
H5	1.408	-0.573	0.000
C6	1.334	0.496	0.000
H7	3.417	0.741	0.000
H8	2.436	2.286	0.000
C9	2.449	1.209	0.000
H10	-2.365	-0.966	0.863
H11	-2.365	-0.966	-0.863
C12	-1.709	-0.862	0.000
H13	-1.259	-2.961	0.000
H14	-0.083	-2.011	-0.880
H15	-0.083	-2.011	0.880
C16	-0.716	-2.021	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0794	2.2535	2.0336	3.8974	3.4488	5.4701	4.5792	4.4775	2.4176	2.4176	2.1520	4.2970	3.9114	3.9114	3.5400
C2	1.0794		2.0444	1.3283	2.8531	2.5436	4.6292	4.0317	3.7147	2.1027	2.1027	1.5104	3.5249	2.9444	2.9444	2.6314
H3	2.2535	2.0444		1.0786	3.0911	2.1412	3.6877	2.4115	2.6143	4.0547	4.0547	3.5127	5.3112	4.2954	4.2954	4.2784
C4	2.0336	1.3283	1.0786		2.1974	1.4699	3.4372	2.7036	2.4511	3.2656	3.2656	2.6123	4.2650	3.2472	3.2472	3.2158
H5	3.8974	2.8531	3.0911	2.1974		1.0720	2.4005	3.0384	2.0642	3.8900	3.8900	3.1304	3.5797	2.2501	2.2501	2.5704
C6	3.4488	2.5436	2.1412	1.4699	1.0720		2.0973	2.1019	1.3238	4.0698	4.0698	3.3322	4.3215	3.0109	3.0109	3.2463
H7	5.4701	4.6292	3.6877	3.4372	2.4005	2.0973		1.8298	1.0750	6.0898	6.0898	5.3706	5.9638	4.5378	4.5378	4.9707
H8	4.5792	4.0317	2.4115	2.7036	3.0384	2.1019	1.8298		1.0767	5.8628	5.8628	5.2050	6.4176	5.0576	5.0576	5.3373
C9	4.4775	3.7147	2.6143	2.4511	2.0642	1.3238	1.0750	1.0767		5.3527	5.3527	4.6454	5.5804	4.1895	4.1895	4.5224
H10	2.4176	2.1027	4.0547	3.2656	3.8900	4.0698	6.0898	5.8628	5.3527		1.7267	1.0891	2.4386	3.0558	2.5096	2.1395
H11	2.4176	2.1027	4.0547	3.2656	3.8900	4.0698	6.0898	5.8628	5.3527	1.7267		1.0891	2.4386	2.5096	3.0558	2.1395
C12	2.1520	1.5104	3.5127	2.6123	3.1304	3.3322	5.3706	5.2050	4.6454	1.0891	1.0891		2.1471	2.1772	2.1772	1.5269
H13	4.2970	3.5249	5.3112	4.2650	3.5797	4.3215	5.9638	6.4176	5.5804	2.4386	2.4386	2.1471		1.7498	1.7498	1.0855
H14	3.9114	2.9444	4.2954	3.2472	2.2501	3.0109	4.5378	5.0576	4.1895	3.0558	2.5096	2.1772	1.7498		1.7604	1.0843
H15	3.9114	2.9444	4.2954	3.2472	2.2501	3.0109	4.5378	5.0576	4.1895	2.5096	3.0558	2.1772	1.7498	1.7604		1.0843
C16	3.5400	2.6314	4.2784	3.2158	2.5704	3.2463	4.9707	5.3373	4.5224	2.1395	2.1395	1.5269	1.0855	1.0843	1.0843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.875	H1	C2	C12	111.307
C2	C4	H3	115.900	C2	C4	C6	130.675
C2	C12	H10	106.859	C2	C12	H11	106.859
C2	C12	C16	120.075	H3	C4	C6	113.425
C4	C2	C12	133.819	C4	C6	H5	118.810
C4	C6	C9	122.570	H5	C6	C9	118.620
C6	C9	H7	121.591	C6	C9	H8	121.902
H7	C9	H8	116.507	H10	C12	H11	104.889
H10	C12	C16	108.578	H11	C12	C16	108.578
C12	C16	H13	109.382	C12	C16	H14	111.863
C12	C16	H15	111.863	H13	C16	H14	107.501
H13	C16	H15	107.501	H14	C16	H15	108.544

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

using model chemistry: HF/6-31G*

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	0.172
2	C	-0.177
3	H	0.179
4	C	-0.197
5	H	0.195
6	C	-0.134
7	H	0.179
8	H	0.175
9	C	-0.413
10	H	0.171
11	H	0.171
12	C	-0.328
13	H	0.167
14	H	0.167
15	H	0.167
16	C	-0.496

	x	y	z	Total
	-0.422	-0.374	0.000	0.564
CHELPG	-0.342	-0.293	0.000	0.450
AIM
ESP	-0.381	-0.356	0.000	0.522

	x	y	z
x	14.242	2.810	-0.000
y	2.810	9.614	0.004
z	-0.000	0.004	5.076

<r²>	219.140
(<r²>)^1/2	14.803

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

using model chemistry: HF/6-31G*

States and conformations

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