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	hartrees
Energy at 0K	-231.770623
Energy at 298.15K	-231.780072
Nuclear repulsion energy	213.997783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3165	0.05
2	A'	3498	3121	9.63
3	A'	3476	3102	2.36
4	A'	3431	3061	1.96
5	A'	3407	3041	14.09
6	A'	3393	3028	33.59
7	A'	3315	2958	2.23
8	A'	3302	2947	2.13
9	A'	1841	1643	7.62
10	A'	1793	1600	1.86
11	A'	1697	1514	3.52
12	A'	1660	1481	1.53
13	A'	1590	1419	8.19
14	A'	1577	1407	1.34
15	A'	1518	1354	13.57
16	A'	1511	1348	6.13
17	A'	1408	1256	1.28
18	A'	1384	1235	4.51
19	A'	1242	1108	0.91
20	A'	1155	1030	3.53
21	A'	1125	1004	1.04
22	A'	987	881	2.42
23	A'	858	766	1.83
24	A'	747	666	2.03
25	A'	435	388	0.20
26	A'	293	261	2.07
27	A'	198	177	0.33
28	A"	3490	3115	1.73
29	A"	3390	3026	1.54
30	A"	1695	1512	2.98
31	A"	1408	1256	0.01
32	A"	1199	1070	1.16
33	A"	1117	997	5.73
34	A"	1068	953	0.98
35	A"	978	873	19.75
36	A"	880	786	0.00
37	A"	813	725	4.85
38	A"	658	588	15.18
39	A"	386	345	0.03
40	A"	302	270	0.00
41	A"	107	96	0.17
42	A"	35	31	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.076	1.297	0.000
C2	-1.235	0.585	0.000
H3	0.045	2.235	0.000
C4	0.000	1.135	0.000
H5	1.386	-0.605	0.000
C6	1.339	0.489	0.000
H7	3.466	0.708	0.000
H8	2.486	2.293	0.000
C9	2.484	1.196	0.000
H10	-2.399	-0.986	0.882
H11	-2.399	-0.986	-0.882
C12	-1.738	-0.869	0.000
H13	-1.243	-2.992	0.000
H14	-0.067	-1.998	-0.895
H15	-0.067	-1.998	0.895
C16	-0.705	-2.031	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.1019	2.3197	2.0828	3.9510	3.5096	5.5732	4.6696	4.5617	2.4682	2.4682	2.1924	4.3687	3.9619	3.9619	3.5990
C2	1.1019		2.0876	1.3516	2.8793	2.5757	4.7021	4.0937	3.7690	2.1450	2.1450	1.5394	3.5772	2.9734	2.9734	2.6693
H3	2.3197	2.0876		1.1006	3.1407	2.1725	3.7456	2.4411	2.6508	4.1377	4.1377	3.5797	5.3828	4.3279	4.3279	4.3309
C4	2.0828	1.3516	1.1006		2.2250	1.4865	3.4918	2.7422	2.4849	3.3209	3.3209	2.6529	4.3098	3.2591	3.2591	3.2432
H5	3.9510	2.8793	3.1407	2.2250		1.0956	2.4592	3.0999	2.1098	3.9050	3.9050	3.1358	3.5512	2.2032	2.2032	2.5313
C6	3.5096	2.5757	2.1725	1.4865	1.0956		2.1378	2.1375	1.3459	4.1137	4.1137	3.3637	4.3343	2.9943	2.9943	3.2449
H7	5.5732	4.7021	3.7456	3.4918	2.4592	2.1378		1.8636	1.0962	6.1672	6.1672	5.4375	5.9885	4.5392	4.5392	4.9897
H8	4.6696	4.0937	2.4411	2.7422	3.0999	2.1375	1.8636		1.0968	5.9485	5.9485	5.2765	6.4680	5.0728	5.0728	5.3738
C9	4.5617	3.7690	2.6508	2.4849	2.1098	1.3459	1.0962	1.0968		5.4204	5.4204	4.7005	5.6067	4.1851	4.1851	4.5373
H10	2.4682	2.1450	4.1377	3.3209	3.9050	4.1137	6.1672	5.9485	5.4204		1.7639	1.1079	2.4770	3.1014	2.5418	2.1764
H11	2.4682	2.1450	4.1377	3.3209	3.9050	4.1137	6.1672	5.9485	5.4204	1.7639		1.1079	2.4770	2.5418	3.1014	2.1764
C12	2.1924	1.5394	3.5797	2.6529	3.1358	3.3637	5.4375	5.2765	4.7005	1.1079	1.1079		2.1793	2.2065	2.2065	1.5543
H13	4.3687	3.5772	5.3828	4.3098	3.5512	4.3343	5.9885	6.4680	5.6067	2.4770	2.4770	2.1793		1.7810	1.7810	1.1013
H14	3.9619	2.9734	4.3279	3.2591	2.2032	2.9943	4.5392	5.0728	4.1851	3.1014	2.5418	2.2065	1.7810		1.7903	1.0999
H15	3.9619	2.9734	4.3279	3.2591	2.2032	2.9943	4.5392	5.0728	4.1851	2.5418	3.1014	2.2065	1.7810	1.7903		1.0999
C16	3.5990	2.6693	4.3309	3.2432	2.5313	3.2449	4.9897	5.3738	4.5373	2.1764	2.1764	1.5543	1.1013	1.0999	1.0999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.811	H1	C2	C12	111.129
C2	C4	H3	116.335	C2	C4	C6	130.278
C2	C12	H10	107.114	C2	C12	H11	107.114
C2	C12	C16	119.275	H3	C4	C6	113.387
C4	C2	C12	133.061	C4	C6	H5	118.226
C4	C6	C9	122.567	H5	C6	C9	119.207
C6	C9	H7	121.853	C6	C9	H8	121.766
H7	C9	H8	116.381	H10	C12	H11	105.504
H10	C12	C16	108.509	H11	C12	C16	108.509
C12	C16	H13	109.106	C12	C16	H14	111.316
C12	C16	H15	111.316	H13	C16	H14	108.020
H13	C16	H15	108.020	H14	C16	H15	108.950

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

using model chemistry: B3LYP/STO-3G

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	0.070
2	C	-0.073
3	H	0.072
4	C	-0.090
5	H	0.080
6	C	-0.083
7	H	0.075
8	H	0.073
9	C	-0.157
10	H	0.078
11	H	0.078
12	C	-0.134
13	H	0.075
14	H	0.076
15	H	0.076
16	C	-0.217

	x	y	z	Total
	-0.408	-0.341	0.000	0.532
CHELPG
AIM
ESP

	x	y	z
x	9.521	1.851	0.000
y	1.851	5.768	0.000
z	0.000	0.000	2.315

<r²>	221.348
(<r²>)^1/2	14.878

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

using model chemistry: B3LYP/STO-3G

States and conformations

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