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	hartrees
Energy at 0K	-233.339493
Energy at 298.15K	-233.349445
Nuclear repulsion energy	216.044058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3134	21.16
2	A'	3223	3110	0.19
3	A'	3154	3043	7.83
4	A'	3141	3030	31.07
5	A'	3115	3006	2.80
6	A'	3113	3003	38.01
7	A'	3056	2949	16.75
8	A'	3010	2905	22.73
9	A'	1714	1654	8.19
10	A'	1668	1609	1.60
11	A'	1575	1520	8.83
12	A'	1533	1479	3.76
13	A'	1519	1466	16.78
14	A'	1465	1414	4.84
15	A'	1457	1406	1.77
16	A'	1413	1364	3.39
17	A'	1371	1323	0.14
18	A'	1356	1308	9.03
19	A'	1197	1155	0.10
20	A'	1102	1063	4.36
21	A'	1058	1021	5.07
22	A'	940	907	1.88
23	A'	797	769	4.35
24	A'	730	704	2.08
25	A'	438	423	0.30
26	A'	290	280	2.20
27	A'	199	192	0.42
28	A"	3131	3021	24.63
29	A"	3025	2919	15.97
30	A"	1575	1520	6.97
31	A"	1353	1305	0.06
32	A"	1141	1101	3.55
33	A"	1062	1024	12.55
34	A"	1017	981	1.08
35	A"	954	920	60.72
36	A"	851	821	1.15
37	A"	783	756	4.37
38	A"	638	616	35.20
39	A"	391	377	0.03
40	A"	311	300	0.02
41	A"	118	114	0.26
42	A"	61	59	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	-2.059	1.276	0.000
C2	-1.228	0.571	0.000
H3	0.040	2.210	0.000
C4	0.000	1.120	0.000
H5	1.373	-0.591	0.000
C6	1.319	0.490	0.000
H7	3.430	0.717	0.000
H8	2.453	2.284	0.000
C9	2.458	1.197	0.000
H10	-2.376	-0.982	0.875
H11	-2.376	-0.982	-0.875
C12	-1.718	-0.864	0.000
H13	-1.218	-2.974	0.000
H14	-0.056	-1.978	-0.891
H15	-0.056	-1.978	0.891
C16	-0.691	-2.014	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0905	2.2977	2.0651	3.9067	3.4685	5.5180	4.6230	4.5181	2.4424	2.4424	2.1670	4.3327	3.9235	3.9235	3.5629
C2	1.0905		2.0722	1.3450	2.8478	2.5479	4.6602	4.0594	3.7386	2.1204	2.1204	1.5161	3.5449	2.9430	2.9430	2.6395
H3	2.2977	2.0722		1.0903	3.1015	2.1433	3.7045	2.4137	2.6216	4.0978	4.0978	3.5411	5.3346	4.2825	4.2825	4.2862
C4	2.0651	1.3450	1.0903		2.1936	1.4619	3.4540	2.7146	2.4594	3.2911	3.2911	2.6246	4.2719	3.2242	3.2242	3.2090
H5	3.9067	2.8478	3.1015	2.1936		1.0821	2.4379	3.0707	2.0916	3.8693	3.8693	3.1027	3.5204	2.1816	2.1816	2.5063
C6	3.4685	2.5479	2.1433	1.4619	1.0821		2.1234	2.1219	1.3407	4.0727	4.0727	3.3252	4.2941	2.9624	2.9624	3.2105
H7	5.5180	4.6602	3.7045	3.4540	2.4379	2.1234		1.8471	1.0844	6.1127	6.1127	5.3855	5.9356	4.4956	4.4956	4.9434
H8	4.6230	4.0594	2.4137	2.7146	3.0707	2.1219	1.8471		1.0867	5.8947	5.8947	5.2252	6.4126	5.0249	5.0249	5.3243
C9	4.5181	3.7386	2.6216	2.4594	2.0916	1.3407	1.0844	1.0867		5.3744	5.3744	4.6571	5.5602	4.1468	4.1468	4.4971
H10	2.4424	2.1204	4.0978	3.2911	3.8693	4.0727	6.1127	5.8947	5.3744		1.7507	1.1014	2.4649	3.0811	2.5246	2.1612
H11	2.4424	2.1204	4.0978	3.2911	3.8693	4.0727	6.1127	5.8947	5.3744	1.7507		1.1014	2.4649	2.5246	3.0811	2.1612
C12	2.1670	1.5161	3.5411	2.6246	3.1027	3.3252	5.3855	5.2252	4.6571	1.1014	1.1014		2.1687	2.1901	2.1901	1.5418
H13	4.3327	3.5449	5.3346	4.2719	3.5204	4.2941	5.9356	6.4126	5.5602	2.4649	2.4649	2.1687		1.7710	1.7710	1.0960
H14	3.9235	2.9430	4.2825	3.2242	2.1816	2.9624	4.4956	5.0249	4.1468	3.0811	2.5246	2.1901	1.7710		1.7817	1.0943
H15	3.9235	2.9430	4.2825	3.2242	2.1816	2.9624	4.4956	5.0249	4.1468	2.5246	3.0811	2.1901	1.7710	1.7817		1.0943
C16	3.5629	2.6395	4.2862	3.2090	2.5063	3.2105	4.9434	5.3243	4.4971	2.1612	2.1612	1.5418	1.0960	1.0943	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.581	H1	C2	C12	111.428
C2	C4	H3	116.225	C2	C4	C6	130.346
C2	C12	H10	107.141	C2	C12	H11	107.141
C2	C12	C16	119.341	H3	C4	C6	113.429
C4	C2	C12	132.991	C4	C6	H5	118.373
C4	C6	C9	122.634	H5	C6	C9	118.993
C6	C9	H7	121.873	C6	C9	H8	121.537
H7	C9	H8	116.589	H10	C12	H11	105.263
H10	C12	C16	108.548	H11	C12	C16	108.548
C12	C16	H13	109.442	C12	C16	H14	111.226
C12	C16	H15	111.226	H13	C16	H14	107.919
H13	C16	H15	107.919	H14	C16	H15	108.995

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

using model chemistry: B3LYP/3-21G

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	0.181
2	C	-0.141
3	H	0.179
4	C	-0.194
5	H	0.196
6	C	-0.210
7	H	0.185
8	H	0.180
9	C	-0.372
10	H	0.206
11	H	0.206
12	C	-0.436
13	H	0.190
14	H	0.197
15	H	0.197
16	C	-0.566

	x	y	z	Total
	-0.513	-0.434	0.000	0.672
CHELPG
AIM
ESP

	x	y	z
x	14.187	2.577	0.000
y	2.577	9.509	0.000
z	0.000	0.000	4.500

<r²>	219.161
(<r²>)^1/2	14.804

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

using model chemistry: B3LYP/3-21G

States and conformations

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