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	hartrees
Energy at 0K	-234.545152
Energy at 298.15K	-234.554787
Nuclear repulsion energy	217.435877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3119	13.14
2	A	3163	3040	28.65
3	A	3160	3038	17.68
4	A	3145	3023	32.55
5	A	3143	3022	2.65
6	A	3131	3010	1.08
7	A	3088	2969	16.53
8	A	3055	2937	17.16
9	A	3033	2916	22.73
10	A	3007	2891	25.52
11	A	1747	1680	2.26
12	A	1720	1654	14.96
13	A	1484	1427	6.91
14	A	1473	1416	4.51
15	A	1459	1402	6.08
16	A	1439	1383	5.50
17	A	1427	1372	7.53
18	A	1392	1339	2.47
19	A	1334	1283	6.21
20	A	1317	1267	0.34
21	A	1290	1241	0.47
22	A	1217	1170	1.93
23	A	1127	1083	3.02
24	A	1082	1041	10.07
25	A	1057	1016	0.44
26	A	1043	1003	9.36
27	A	1019	979	0.36
28	A	1000	961	2.26
29	A	964	927	11.62
30	A	944	908	22.99
31	A	926	890	4.19
32	A	883	849	3.23
33	A	732	704	22.73
34	A	601	578	5.96
35	A	566	544	1.78
36	A	520	500	11.52
37	A	398	382	0.32
38	A	281	270	0.01
39	A	206	198	0.09
40	A	143	137	0.23
41	A	134	129	0.18
42	A	44	42	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.318	-0.038	-0.759
H2	-3.270	0.449	-0.516
H3	-1.752	0.634	-1.408
H4	-2.568	-0.933	-1.342
C5	-1.576	-0.411	0.486
H6	-2.101	-1.109	1.138
C7	-0.373	0.007	0.882
H8	0.015	-0.386	1.821
C9	0.542	0.968	0.186
H10	0.047	1.437	-0.675
H11	0.767	1.802	0.868
C12	1.851	0.378	-0.271
H13	2.590	1.106	-0.606
C14	2.157	-0.915	-0.300
H15	3.125	-1.260	-0.649
H16	1.448	-1.675	0.017

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0973	1.0923	1.0969	1.4966	2.1894	2.5451	3.4959	3.1752	2.7885	3.9435	4.2178	5.0415	4.5825	5.5788	4.1788
H2	1.0973		1.7703	1.7569	2.1482	2.5559	3.2472	4.1175	3.9106	3.4648	4.4773	5.1276	5.8974	5.5998	6.6206	5.2018
H3	1.0923	1.7703		1.7678	2.1709	3.1057	2.7462	3.8203	2.8134	2.1026	3.5910	3.7875	4.4410	4.3485	5.2868	4.1960
H4	1.0969	1.7569	1.7678		2.1444	2.5298	3.2631	4.1204	3.9520	3.5917	4.8465	4.7320	5.5946	4.8379	5.7436	4.3039
C5	1.4966	2.1482	2.1709	2.1444		1.0899	1.3338	2.0773	2.5454	2.7201	3.2459	3.5973	4.5661	3.8477	4.9098	3.3110
H6	2.1894	2.5559	3.1057	2.5298	1.0899		2.0731	2.3384	3.4940	3.7928	4.0959	4.4513	5.4728	4.4979	5.5246	3.7645
C7	2.5451	3.2472	2.7462	3.2631	1.3338	2.0731		1.0895	1.4986	2.1554	2.1267	2.5322	3.4927	2.9404	4.0228	2.6255
H8	3.4959	4.1175	3.8203	4.1204	2.0773	2.3384	1.0895		2.1879	3.0911	2.5023	2.8862	3.8399	3.0603	4.0665	2.6403
C9	3.1752	3.9106	2.8134	3.9520	2.5454	3.4940	1.4986	2.1879		1.0977	1.1011	1.5070	2.2000	2.5280	3.5120	2.7995
H10	2.7885	3.4648	2.1026	3.5917	2.7201	3.7928	2.1554	3.0911	1.0977		1.7416	2.1308	2.5654	3.1819	4.0925	3.4825
H11	3.9435	4.4773	3.5910	4.8465	3.2459	4.0959	2.1267	2.5023	1.1011	1.7416		2.1217	2.4457	3.2681	4.1522	3.6443
C12	4.2178	5.1276	3.7875	4.7320	3.5973	4.4513	2.5322	2.8862	1.5070	2.1308	2.1217		1.0900	1.3289	2.1092	2.1117
H13	5.0415	5.8974	4.4410	5.5946	4.5661	5.4728	3.4927	3.8399	2.2000	2.5654	2.4457	1.0900		2.0892	2.4261	3.0699
C14	4.5825	5.5998	4.3485	4.8379	3.8477	4.4979	2.9404	3.0603	2.5280	3.1819	3.2681	1.3289	2.0892		1.0854	1.0862
H15	5.5788	6.6206	5.2868	5.7436	4.9098	5.5246	4.0228	4.0665	3.5120	4.0925	4.1522	2.1092	2.4261	1.0854		1.8510
H16	4.1788	5.2018	4.1960	4.3039	3.3110	3.7645	2.6255	2.6403	2.7995	3.4825	3.6443	2.1117	3.0699	1.0862	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.751	C1	C5	C7	128.008
H2	C1	H3	107.903	H2	C1	H4	106.398
H2	C1	C5	110.889	H3	C1	H4	107.712
H3	C1	C5	113.049	H4	C1	C5	110.604
C5	C7	H8	117.648	C5	C7	C9	127.862
H6	C5	C7	117.241	C7	C9	H10	111.292
C7	C9	H11	108.817	C7	C9	C12	114.810
H8	C7	C9	114.489	C9	C12	H13	114.858
C9	C12	C14	125.993	H10	C9	H11	104.755
H10	C9	C12	108.765	H11	C9	C12	107.868
C12	C14	H15	121.441	C12	C14	H16	121.619
H13	C12	C14	119.148	H15	C14	H16	116.939

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)

using model chemistry: B3PW91/6-31G(2df,p)

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	C	-0.492
2	H	0.150
3	H	0.145
4	H	0.151
5	C	-0.069
6	H	0.113
7	C	-0.072
8	H	0.118
9	C	-0.329
10	H	0.137
11	H	0.140
12	C	-0.017
13	H	0.115
14	C	-0.357
15	H	0.132
16	H	0.135

	x	y	z	Total
	-0.369	0.331	-0.128	0.512
CHELPG
AIM
ESP

	x	y	z
x	12.149	0.262	0.279
y	0.262	9.435	-0.214
z	0.279	-0.214	7.475

<r²>	213.021
(<r²>)^1/2	14.595

All results from a given calculation for C6H10 (1,4-Hexadiene, (Z)-)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)