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	hartrees
Energy at 0K	-234.490319
Energy at 298.15K	-234.500197
Nuclear repulsion energy	216.474986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3135	14.99
2	A'	3233	3108	1.94
3	A'	3162	3039	32.03
4	A'	3156	3034	3.88
5	A'	3138	3017	32.33
6	A'	3137	3015	3.79
7	A'	3060	2941	19.53
8	A'	3018	2900	28.96
9	A'	1748	1680	14.52
10	A'	1680	1614	2.11
11	A'	1483	1425	7.27
12	A'	1454	1398	8.39
13	A'	1435	1379	12.32
14	A'	1402	1347	3.15
15	A'	1385	1331	1.18
16	A'	1371	1318	6.02
17	A'	1296	1246	1.84
18	A'	1287	1237	9.77
19	A'	1174	1128	0.95
20	A'	1079	1037	5.82
21	A'	1048	1007	1.63
22	A'	939	903	3.94
23	A'	826	794	6.48
24	A'	713	686	1.90
25	A'	421	405	0.50
26	A'	273	262	2.59
27	A'	169	163	0.40
28	A"	3151	3029	21.66
29	A"	3042	2924	15.87
30	A"	1472	1415	5.95
31	A"	1289	1239	0.28
32	A"	1086	1044	3.63
33	A"	1042	1002	8.90
34	A"	993	955	2.20
35	A"	925	890	35.16
36	A"	833	801	2.24
37	A"	759	730	1.32
38	A"	629	605	23.47
39	A"	397	382	0.04
40	A"	322	309	0.00
41	A"	126	121	0.25
42	A"	81	77	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	-2.056	1.262	0.000
C2	-1.224	0.550	0.000
H3	0.022	2.205	0.000
C4	0.000	1.110	0.000
H5	1.398	-0.586	0.000
C6	1.320	0.500	0.000
H7	3.431	0.746	0.000
H8	2.425	2.314	0.000
C9	2.450	1.222	0.000
H10	-2.374	-0.982	0.869
H11	-2.374	-0.982	-0.869
C12	-1.701	-0.871	0.000
H13	-1.230	-2.975	0.000
H14	-0.056	-1.993	-0.890
H15	-0.056	-1.993	0.890
C16	-0.700	-2.013	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0955	2.2817	2.0617	3.9179	3.4614	5.5111	4.6029	4.5064	2.4274	2.4274	2.1621	4.3172	3.9229	3.9229	3.5447
C2	1.0955		2.0715	1.3460	2.8577	2.5447	4.6587	4.0529	3.7348	2.1036	2.1036	1.4985	3.5251	2.9364	2.9364	2.6157
H3	2.2817	2.0715		1.0952	3.1123	2.1433	3.7083	2.4058	2.6200	4.0807	4.0807	3.5254	5.3296	4.2924	4.2924	4.2794
C4	2.0617	1.3460	1.0952		2.1983	1.4544	3.4500	2.7074	2.4526	3.2816	3.2816	2.6110	4.2667	3.2290	3.2290	3.2006
H5	3.9179	2.8577	3.1123	2.1983		1.0890	2.4298	3.0764	2.0913	3.8917	3.8917	3.1127	3.5525	2.2111	2.2111	2.5378
C6	3.4614	2.5447	2.1433	1.4544	1.0890		2.1246	2.1237	1.3404	4.0746	4.0746	3.3181	4.3112	2.9841	2.9841	3.2248
H7	5.5111	4.6587	3.7083	3.4500	2.4298	2.1246		1.8631	1.0900	6.1186	6.1186	5.3805	5.9644	4.5227	4.5227	4.9675
H8	4.6029	4.0529	2.4058	2.7074	3.0764	2.1237	1.8631		1.0928	5.8865	5.8865	5.2123	6.4296	5.0500	5.0500	5.3376
C9	4.5064	3.7348	2.6200	2.4526	2.0913	1.3404	1.0900	1.0928		5.3744	5.3744	4.6487	5.5822	4.1725	4.1725	4.5152
H10	2.4274	2.1036	4.0807	3.2816	3.8917	4.0746	6.1186	5.8865	5.3744		1.7388	1.1050	2.4572	3.0808	2.5290	2.1497
H11	2.4274	2.1036	4.0807	3.2816	3.8917	4.0746	6.1186	5.8865	5.3744	1.7388		1.1050	2.4572	2.5290	3.0808	2.1497
C12	2.1621	1.4985	3.5254	2.6110	3.1127	3.3181	5.3805	5.2123	4.6487	1.1050	1.1050		2.1567	2.1814	2.1814	1.5190
H13	4.3172	3.5251	5.3296	4.2667	3.5525	4.3112	5.9644	6.4296	5.5822	2.4572	2.4572	2.1567		1.7707	1.7707	1.0987
H14	3.9229	2.9364	4.2924	3.2290	2.2111	2.9841	4.5227	5.0500	4.1725	3.0808	2.5290	2.1814	1.7707		1.7802	1.0988
H15	3.9229	2.9364	4.2924	3.2290	2.2111	2.9841	4.5227	5.0500	4.1725	2.5290	3.0808	2.1814	1.7707	1.7802		1.0988
C16	3.5447	2.6157	4.2794	3.2006	2.5378	3.2248	4.9675	5.3376	4.5152	2.1497	2.1497	1.5190	1.0987	1.0988	1.0988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.840	H1	C2	C12	111.982
C2	C4	H3	115.728	C2	C4	C6	130.608
C2	C12	H10	106.825	C2	C12	H11	106.825
C2	C12	C16	120.195	H3	C4	C6	113.663
C4	C2	C12	133.178	C4	C6	H5	118.902
C4	C6	C9	122.644	H5	C6	C9	118.454
C6	C9	H7	121.556	C6	C9	H8	121.246
H7	C9	H8	117.198	H10	C12	H11	103.770
H10	C12	C16	109.003	H11	C12	C16	109.003
C12	C16	H13	109.918	C12	C16	H14	111.882
C12	C16	H15	111.882	H13	C16	H14	107.371
H13	C16	H15	107.371	H14	C16	H15	108.209

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

using model chemistry: B1B95/cc-pVDZ

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	0.002
2	C	-0.065
3	H	-0.014
4	C	-0.000
5	H	-0.017
6	C	-0.060
7	H	0.023
8	H	0.019
9	C	0.004
10	H	0.042
11	H	0.042
12	C	-0.048
13	H	0.027
14	H	0.047
15	H	0.047
16	C	-0.047

	x	y	z	Total
	-0.588	-0.532	0.000	0.793
CHELPG
AIM
ESP

	x	y	z
x	15.427	2.696	0.000
y	2.696	10.726	0.000
z	0.000	0.000	5.742

<r²>	218.977
(<r²>)^1/2	14.798

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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