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	hartrees
Energy at 0K	-234.620011
Energy at 298.15K	-234.629778
HF Energy	-234.620011
Nuclear repulsion energy	218.901898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3107	13.28
2	A	3175	3037	28.34
3	A	3170	3032	15.67
4	A	3155	3019	18.11
5	A	3152	3016	11.22
6	A	3136	3000	6.68
7	A	3103	2968	15.18
8	A	3079	2945	11.94
9	A	3049	2917	24.47
10	A	3041	2909	24.17
11	A	1760	1683	4.02
12	A	1729	1654	19.30
13	A	1503	1438	9.53
14	A	1491	1426	2.84
15	A	1486	1421	12.26
16	A	1460	1396	4.94
17	A	1443	1381	8.56
18	A	1406	1345	2.79
19	A	1356	1297	2.78
20	A	1334	1276	1.54
21	A	1301	1245	0.53
22	A	1245	1191	1.54
23	A	1135	1086	2.74
24	A	1101	1053	7.49
25	A	1076	1030	1.90
26	A	1040	995	10.14
27	A	1025	981	0.63
28	A	1007	964	2.13
29	A	980	937	30.36
30	A	962	920	17.04
31	A	930	889	5.39
32	A	886	848	4.36
33	A	738	706	30.34
34	A	613	587	7.69
35	A	570	546	1.85
36	A	536	513	14.15
37	A	411	393	0.49
38	A	286	274	0.06
39	A	221	212	0.14
40	A	172	165	0.40
41	A	125	119	0.03
42	A	33	32	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.286	-0.101	-0.768
H2	-3.233	0.411	-0.584
H3	-1.704	0.504	-1.460
H4	-2.526	-1.042	-1.266
C5	-1.570	-0.364	0.519
H6	-2.098	-1.002	1.219
C7	-0.377	0.083	0.889
H8	-0.000	-0.235	1.855
C9	0.539	0.983	0.119
H10	0.050	1.376	-0.775
H11	0.767	1.860	0.733
C12	1.842	0.350	-0.292
H13	2.592	1.035	-0.675
C14	2.127	-0.940	-0.236
H15	3.087	-1.314	-0.564
H16	1.411	-1.663	0.131

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0919	1.0880	1.0917	1.4955	2.1901	2.5338	3.4814	3.1526	2.7637	3.9264	4.1798	5.0087	4.5232	5.5122	4.1126
H2	1.0919		1.7645	1.7534	2.1404	2.5568	3.2294	4.1005	3.8789	3.4270	4.4534	5.0837	5.8582	5.5382	6.5512	5.1357
H3	1.0880	1.7645		1.7616	2.1650	3.0991	2.7305	3.8001	2.7845	2.0755	3.5715	3.7369	4.3989	4.2730	5.2024	4.1146
H4	1.0917	1.7534	1.7616		2.1353	2.5223	3.2446	4.0955	3.9259	3.5675	4.8232	4.6875	5.5550	4.7671	5.6641	4.2237
C5	1.4955	2.1404	2.1650	2.1353		1.0851	1.3262	2.0654	2.5338	2.7066	3.2331	3.5791	4.5496	3.8169	4.8749	3.2745
H6	2.1901	2.5568	3.0991	2.5223	1.0851		2.0609	2.3220	3.4792	3.7748	4.0790	4.4316	5.4526	4.4692	5.4922	3.7326
C7	2.5338	3.2294	2.7305	3.2446	1.3262	2.0609		1.0850	1.4974	2.1502	2.1192	2.5286	3.4882	2.9302	4.0086	2.6120
H8	3.4814	4.1005	3.8001	4.0955	2.0654	2.3220	1.0850		2.1886	3.0850	2.4978	2.8896	3.8386	3.0657	4.0684	2.6465
C9	3.1526	3.8789	2.7845	3.9259	2.5338	3.4792	1.4974	2.1886		1.0920	1.0948	1.5056	2.2012	2.5187	3.4978	2.7858
H10	2.7637	3.4270	2.0755	3.5675	2.7066	3.7748	2.1502	3.0850	1.0920		1.7382	2.1207	2.5661	3.1572	4.0629	3.4512
H11	3.9264	4.4534	3.5715	4.8232	3.2331	4.0790	2.1192	2.4978	1.0948	1.7382		2.1175	2.4471	3.2598	4.1397	3.6315
C12	4.1798	5.0837	3.7369	4.6875	3.5791	4.4316	2.5286	2.8896	1.5056	2.1207	2.1175		1.0850	1.3225	2.0963	2.1024
H13	5.0087	5.8582	4.3989	5.5550	4.5496	5.4526	3.4882	3.8386	2.2012	2.5661	2.4471	1.0850		2.0760	2.4038	3.0540
C14	4.5232	5.5382	4.2730	4.7671	3.8169	4.4692	2.9302	3.0657	2.5187	3.1572	3.2598	1.3225	2.0760		1.0814	1.0823
H15	5.5122	6.5512	5.2024	5.6641	4.8749	5.4922	4.0086	4.0684	3.4978	4.0629	4.1397	2.0963	2.4038	1.0814		1.8483
H16	4.1126	5.1357	4.1146	4.2237	3.2745	3.7326	2.6120	2.6465	2.7858	3.4512	3.6315	2.1024	3.0540	1.0823	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.210	C1	C5	C7	127.684
H2	C1	H3	108.083	H2	C1	H4	106.833
H2	C1	C5	110.669	H3	C1	H4	107.837
H3	C1	C5	112.912	H4	C1	C5	110.272
C5	C7	H8	117.522	C5	C7	C9	127.528
H6	C5	C7	117.105	C7	C9	H10	111.312
C7	C9	H11	108.682	C7	C9	C12	114.708
H8	C7	C9	114.948	C9	C12	H13	115.394
C9	C12	C14	125.772	H10	C9	H11	105.274
H10	C9	C12	108.403	H11	C9	C12	107.994
C12	C14	H15	121.063	C12	C14	H16	121.591
H13	C12	C14	118.829	H15	C14	H16	117.345

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

using model chemistry: wB97X-D/aug-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	-0.742
2	H	0.205
3	H	0.336
4	H	0.195
5	C	-0.496
6	H	0.446
7	C	-0.480
8	H	0.425
9	C	-0.044
10	H	0.255
11	H	0.210
12	C	-0.415
13	H	0.421
14	C	-1.001
15	H	0.325
16	H	0.361

	x	y	z	Total
	-0.335	0.229	-0.326	0.520
CHELPG
AIM
ESP

	x	y	z
x	13.145	0.324	0.294
y	0.324	10.704	-0.385
z	0.294	-0.385	9.704

<r²>	207.020
(<r²>)^1/2	14.388

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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