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	hartrees
Energy at 0K	-233.061762
Energy at 298.15K	-233.071984
HF Energy	-233.061762
Nuclear repulsion energy	217.297578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3078	20.94
2	A'	3363	3056	3.11
3	A'	3297	2996	34.18
4	A'	3287	2986	8.15
5	A'	3268	2969	9.33
6	A'	3228	2933	61.75
7	A'	3173	2883	25.15
8	A'	3148	2860	39.36
9	A'	1873	1702	15.34
10	A'	1792	1628	5.19
11	A'	1636	1486	5.57
12	A'	1601	1454	4.66
13	A'	1597	1451	13.05
14	A'	1547	1405	3.12
15	A'	1522	1383	1.46
16	A'	1512	1374	8.33
17	A'	1438	1307	0.26
18	A'	1412	1283	9.24
19	A'	1259	1144	0.57
20	A'	1159	1053	3.73
21	A'	1113	1012	3.66
22	A'	989	899	2.17
23	A'	848	771	3.01
24	A'	762	692	3.98
25	A'	455	413	0.90
26	A'	299	272	2.50
27	A'	201	183	0.28
28	A"	3243	2947	45.81
29	A"	3164	2875	22.60
30	A"	1624	1476	7.03
31	A"	1417	1288	1.16
32	A"	1209	1098	4.34
33	A"	1143	1039	9.96
34	A"	1108	1006	0.22
35	A"	1062	965	66.24
36	A"	904	822	6.54
37	A"	826	750	0.74
38	A"	679	617	32.09
39	A"	421	383	0.23
40	A"	326	297	0.05
41	A"	103	94	0.21
42	A"	71	64	0.30

Atom	x (Å)	y (Å)	z (Å)
H1	-1.833	-1.632	0.000
C2	-0.993	-1.071	0.000
H3	-2.023	0.679	0.000
C4	-1.103	0.257	0.000
H5	0.919	0.582	0.000
C6	0.000	1.048	0.000
H7	0.729	2.950	0.000
H8	-1.006	2.819	0.000
C9	-0.100	2.376	0.000
H10	0.373	-2.369	0.884
H11	0.373	-2.369	-0.884
C12	0.296	-1.739	0.000
H13	2.407	-1.256	0.000
H14	1.388	-0.120	-0.890
H15	1.388	-0.120	0.890
C16	1.448	-0.732	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0102	2.3187	2.0249	3.5318	3.2468	5.2500	4.5269	4.3669	2.4882	2.4882	2.1324	4.2565	3.6686	3.6686	3.4022
C2	1.0102		2.0303	1.3320	2.5272	2.3398	4.3745	3.8896	3.5609	2.0815	2.0815	1.4526	3.4050	2.7147	2.7147	2.4645
H3	2.3187	2.0303		1.0123	2.9431	2.0562	3.5682	2.3690	2.5647	3.9762	3.9762	3.3506	4.8339	3.6150	3.6150	3.7466
C4	2.0249	1.3320	1.0123		2.0475	1.3573	3.2576	2.5639	2.3448	3.1389	3.1389	2.4375	3.8219	2.6724	2.6724	2.7357
H5	3.5318	2.5272	2.9431	2.0475		1.0301	2.3761	2.9512	2.0635	3.1282	3.1282	2.4029	2.3650	1.2272	1.2272	1.4165
C6	3.2468	2.3398	2.0562	1.3573	1.0301		2.0375	2.0369	1.3323	3.5487	3.5487	2.8026	3.3319	2.0209	2.0209	2.2944
H7	5.2500	4.3745	3.5682	3.2576	2.3761	2.0375		1.7403	1.0085	5.4039	5.4039	4.7094	4.5290	3.2641	3.2641	3.7520
H8	4.5269	3.8896	2.3690	2.5639	2.9512	2.0369	1.7403		1.0084	5.4400	5.4400	4.7404	5.3156	3.8941	3.8941	4.3164
C9	4.3669	3.5609	2.5647	2.3448	2.0635	1.3323	1.0085	1.0084		4.8499	4.8499	4.1345	4.4137	3.0397	3.0397	3.4725
H10	2.4882	2.0815	3.9762	3.1389	3.1282	3.5487	5.4039	5.4400	4.8499		1.7688	1.0883	2.4812	3.0396	2.4676	2.1486
H11	2.4882	2.0815	3.9762	3.1389	3.1282	3.5487	5.4039	5.4400	4.8499	1.7688		1.0883	2.4812	2.4676	3.0396	2.1486
C12	2.1324	1.4526	3.3506	2.4375	2.4029	2.8026	4.7094	4.7404	4.1345	1.0883	1.0883		2.1647	2.1465	2.1465	1.5296
H13	4.2565	3.4050	4.8339	3.8219	2.3650	3.3319	4.5290	5.3156	4.4137	2.4812	2.4812	2.1647		1.7667	1.7667	1.0929
H14	3.6686	2.7147	3.6150	2.6724	1.2272	2.0209	3.2641	3.8941	3.0397	3.0396	2.4676	2.1465	1.7667		1.7809	1.0822
H15	3.6686	2.7147	3.6150	2.6724	1.2272	2.0209	3.2641	3.8941	3.0397	2.4676	3.0396	2.1465	1.7667	1.7809		1.0822
C16	3.4022	2.4645	3.7466	2.7357	1.4165	2.2944	3.7520	4.3164	3.4725	2.1486	2.1486	1.5296	1.0929	1.0822	1.0822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.023	H1	C2	C12	118.862
C2	C4	H3	119.378	C2	C4	C6	120.929
C2	C12	H10	109.174	C2	C12	H11	109.174
C2	C12	C16	111.433	H3	C4	C6	119.693
C4	C2	C12	122.115	C4	C6	H5	117.455
C4	C6	C9	121.339	H5	C6	C9	121.206
C6	C9	H7	120.384	C6	C9	H8	120.336
H7	C9	H8	119.279	H10	C12	H11	108.712
H10	C12	C16	109.152	H11	C12	C16	109.152
C12	C16	H13	110.155	C12	C16	H14	109.338
C12	C16	H15	109.338	H13	C16	H14	108.634
H13	C16	H15	108.634	H14	C16	H15	110.732

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

using model chemistry: HF/TZVP

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	0.102
2	C	-0.157
3	H	0.100
4	C	-0.160
5	H	0.125
6	C	-0.009
7	H	0.103
8	H	0.103
9	C	-0.285
10	H	0.077
11	H	0.077
12	C	-0.048
13	H	0.102
14	H	0.083
15	H	0.083
16	C	-0.293

	x	y	z	Total
	-0.514	-0.480	0.000	0.703
CHELPG
AIM
ESP

	x	y	z
x	15.322	2.969	0.000
y	2.969	10.402	0.000
z	0.000	0.000	7.071

<r²>	218.897
(<r²>)^1/2	14.795

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

using model chemistry: HF/TZVP

States and conformations

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