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	hartrees
Energy at 0K	-234.617954
Energy at 298.15K	-234.627721
HF Energy	-234.617954
Nuclear repulsion energy	218.920974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3107	13.86
2	A	3177	3037	30.06
3	A	3171	3031	16.26
4	A	3156	3017	18.21
5	A	3153	3015	11.76
6	A	3137	2999	6.76
7	A	3104	2967	16.43
8	A	3079	2944	13.67
9	A	3050	2916	23.89
10	A	3041	2908	25.29
11	A	1762	1685	3.10
12	A	1733	1657	16.83
13	A	1504	1438	9.25
14	A	1491	1425	2.46
15	A	1487	1421	12.06
16	A	1459	1395	5.28
17	A	1444	1380	7.96
18	A	1406	1345	3.04
19	A	1356	1296	2.54
20	A	1336	1277	1.51
21	A	1302	1245	0.46
22	A	1245	1190	1.38
23	A	1136	1086	2.69
24	A	1102	1053	7.93
25	A	1077	1030	1.54
26	A	1041	996	9.37
27	A	1027	982	0.61
28	A	1008	963	2.13
29	A	980	937	28.59
30	A	962	920	17.00
31	A	930	889	5.35
32	A	887	848	4.26
33	A	739	706	29.71
34	A	614	587	7.41
35	A	571	546	1.85
36	A	536	512	13.90
37	A	412	394	0.47
38	A	284	271	0.08
39	A	222	212	0.14
40	A	173	166	0.35
41	A	122	117	0.04
42	A	35	33	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.284	-0.106	-0.767
H2	-3.231	0.407	-0.589
H3	-1.701	0.494	-1.464
H4	-2.524	-1.051	-1.260
C5	-1.569	-0.360	0.521
H6	-2.098	-0.993	1.226
C7	-0.377	0.090	0.889
H8	-0.001	-0.221	1.858
C9	0.539	0.984	0.113
H10	0.050	1.371	-0.784
H11	0.768	1.866	0.720
C12	1.842	0.348	-0.294
H13	2.592	1.030	-0.680
C14	2.125	-0.942	-0.231
H15	3.085	-1.320	-0.555
H16	1.407	-1.662	0.140

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0920	1.0880	1.0918	1.4956	2.1900	2.5334	3.4814	3.1517	2.7625	3.9261	4.1780	5.0077	4.5193	5.5082	4.1065
H2	1.0920		1.7645	1.7535	2.1408	2.5570	3.2293	4.1008	3.8783	3.4257	4.4534	5.0823	5.8575	5.5348	6.5478	5.1303
H3	1.0880	1.7645		1.7616	2.1648	3.0989	2.7296	3.7994	2.7828	2.0736	3.5704	3.7344	4.3972	4.2684	5.1980	4.1080
H4	1.0918	1.7535	1.7616		2.1357	2.5227	3.2446	4.0960	3.9251	3.5664	4.8230	4.6854	5.5535	4.7626	5.6591	4.2169
C5	1.4956	2.1408	2.1648	2.1357		1.0851	1.3260	2.0655	2.5336	2.7063	3.2333	3.5782	4.5492	3.8144	4.8723	3.2704
H6	2.1900	2.5570	3.0989	2.5227	1.0851		2.0612	2.3229	3.4794	3.7746	4.0796	4.4313	5.4525	4.4674	5.4901	3.7295
C7	2.5334	3.2293	2.7296	3.2446	1.3260	2.0612		1.0850	1.4975	2.1502	2.1195	2.5285	3.4881	2.9293	4.0077	2.6103
H8	3.4814	4.1008	3.7994	4.0960	2.0655	2.3229	1.0850		2.1885	3.0849	2.4975	2.8898	3.8383	3.0661	4.0685	2.6475
C9	3.1517	3.8783	2.7828	3.9251	2.5336	3.4794	1.4975	2.1885		1.0921	1.0950	1.5059	2.2014	2.5182	3.4977	2.7845
H10	2.7625	3.4257	2.0736	3.5664	2.7063	3.7746	2.1502	3.0849	1.0921		1.7383	2.1212	2.5672	3.1563	4.0626	3.4489
H11	3.9261	4.4534	3.5704	4.8230	3.2333	4.0796	2.1195	2.4975	1.0950	1.7383		2.1182	2.4475	3.2602	4.1405	3.6316
C12	4.1780	5.0823	3.7344	4.6854	3.5782	4.4313	2.5285	2.8898	1.5059	2.1212	2.1182		1.0850	1.3220	2.0962	2.1017
H13	5.0077	5.8575	4.3972	5.5535	4.5492	5.4525	3.4881	3.8383	2.2014	2.5672	2.4475	1.0850		2.0759	2.4042	3.0537
C14	4.5193	5.5348	4.2684	4.7626	3.8144	4.4674	2.9293	3.0661	2.5182	3.1563	3.2602	1.3220	2.0759		1.0815	1.0823
H15	5.5082	6.5478	5.1980	5.6591	4.8723	5.4901	4.0077	4.0685	3.4977	4.0626	4.1405	2.0962	2.4042	1.0815		1.8483
H16	4.1065	5.1303	4.1080	4.2169	3.2704	3.7295	2.6103	2.6475	2.7845	3.4489	3.6316	2.1017	3.0537	1.0823	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.200	C1	C5	C7	127.659
H2	C1	H3	108.078	H2	C1	H4	106.827
H2	C1	C5	110.687	H3	C1	H4	107.832
H3	C1	C5	112.891	H4	C1	C5	110.292
C5	C7	H8	117.550	C5	C7	C9	127.514
H6	C5	C7	117.141	C7	C9	H10	111.302
C7	C9	H11	108.688	C7	C9	C12	114.680
H8	C7	C9	114.934	C9	C12	H13	115.396
C9	C12	C14	125.744	H10	C9	H11	105.269
H10	C9	C12	108.415	H11	C9	C12	108.019
C12	C14	H15	121.090	C12	C14	H16	121.568
H13	C12	C14	118.855	H15	C14	H16	117.341

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.243
2	H	0.093
3	H	0.090
4	H	0.092
5	C	-0.138
6	H	0.121
7	C	-0.180
8	H	0.139
9	C	-0.127
10	H	0.101
11	H	0.100
12	C	-0.106
13	H	0.127
14	C	-0.305
15	H	0.114
16	H	0.121

	x	y	z	Total
	-0.328	0.226	-0.305	0.502
CHELPG
AIM
ESP

	x	y	z
x	12.475	0.400	0.194
y	0.400	10.040	-0.612
z	0.194	-0.612	8.826

<r²>	206.806
(<r²>)^1/2	14.381

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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