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	hartrees
Energy at 0K	-233.061532
Energy at 298.15K	-233.071568
HF Energy	-233.061532
Nuclear repulsion energy	217.955642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3373	3065	20.82
2	A	3300	2999	33.76
3	A	3297	2996	18.71
4	A	3278	2979	29.77
5	A	3274	2975	18.40
6	A	3261	2963	11.21
7	A	3211	2917	17.12
8	A	3204	2911	31.71
9	A	3164	2875	33.62
10	A	3153	2865	36.07
11	A	1874	1702	2.88
12	A	1841	1672	19.76
13	A	1616	1469	8.89
14	A	1605	1458	8.19
15	A	1604	1457	2.63
16	A	1572	1428	4.67
17	A	1563	1420	4.02
18	A	1530	1390	2.35
19	A	1467	1333	9.00
20	A	1437	1306	1.24
21	A	1399	1271	0.53
22	A	1338	1216	1.84
23	A	1222	1110	3.23
24	A	1180	1072	7.64
25	A	1174	1067	6.72
26	A	1133	1029	9.06
27	A	1122	1020	1.30
28	A	1079	981	12.23
29	A	1070	972	47.12
30	A	1027	933	3.46
31	A	972	883	4.73
32	A	937	851	7.32
33	A	793	720	30.89
34	A	651	592	7.95
35	A	610	554	0.87
36	A	568	516	11.37
37	A	435	395	0.47
38	A	308	280	0.02
39	A	227	206	0.19
40	A	139	127	0.07
41	A	127	115	0.32
42	A	47	42	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-2.329	0.231	-0.624
H2	-3.265	0.506	-0.143
H3	-1.818	1.137	-0.910
H4	-2.560	-0.331	-1.529
C5	-1.530	-0.592	0.274
H6	-1.955	-1.465	0.583
C7	-0.299	-0.329	0.739
H8	0.106	-1.021	1.363
C9	0.516	0.845	0.449
H10	-0.010	1.518	-0.209
H11	0.726	1.361	1.386
C12	1.790	0.502	-0.184
H13	2.434	1.257	-0.414
C14	2.146	-0.744	-0.476
H15	3.046	-0.923	-0.917
H16	1.532	-1.522	-0.267

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0879	1.0785	1.0898	1.4569	2.1148	2.5088	3.3832	3.1017	2.6848	3.8276	4.1513	4.8774	4.5827	5.5055	4.2559
H2	1.0879		1.7551	1.7663	2.0954	2.4754	3.2054	3.9954	3.8416	3.4095	4.3582	5.0551	5.7551	5.5638	6.5171	5.2102
H3	1.0785	1.7551		1.7570	2.1147	3.0024	2.6785	3.6773	2.7159	1.9762	3.4338	3.7341	4.2828	4.4087	5.2819	4.3250
H4	1.0898	1.7663	1.7570		2.0930	2.4724	3.2027	3.9935	3.8411	3.4153	4.7071	4.6287	5.3582	4.8404	5.6705	4.4454
C5	1.4569	2.0954	2.1147	2.0930		1.0190	1.3419	2.0114	2.5057	2.6450	3.1841	3.5253	4.4280	3.7549	4.7399	3.2459
H6	2.1148	2.4754	3.0024	2.4724	1.0190		2.0144	2.2478	3.3848	3.6483	3.9772	4.2993	5.2603	4.2970	5.2494	3.5902
C7	2.5088	3.2054	2.6785	3.2027	1.3419	2.0144		1.0159	1.4579	2.0964	2.0799	2.4302	3.3637	2.7614	3.7790	2.4057
H8	3.3832	3.9954	3.6773	3.9935	2.0114	2.2478	1.0159		2.1180	2.9890	2.4620	2.7481	3.7108	2.7609	3.7219	2.2233
C9	3.1017	3.8416	2.7159	3.8411	2.5057	3.3848	1.4579	2.1180		1.0782	1.0905	1.4634	2.1438	2.4570	3.3753	2.6736
H10	2.6848	3.4095	1.9762	3.4153	2.6450	3.6483	2.0964	2.9890	1.0782		1.7637	2.0666	2.4666	3.1360	3.9745	3.4094
H11	3.8276	4.3582	3.4338	4.7071	3.1841	3.9772	2.0799	2.4620	1.0905	1.7637		2.0823	2.4839	3.1489	3.9881	3.4200
C12	4.1513	5.0551	3.7341	4.6287	3.5253	4.2993	2.4302	2.7481	1.4634	2.0666	2.0823		1.0186	1.3283	2.0362	2.0424
H13	4.8774	5.7551	4.2828	5.3582	4.4280	5.2603	3.3637	3.7108	2.1438	2.4666	2.4839	1.0186		2.0221	2.3192	2.9254
C14	4.5827	5.5638	4.4087	4.8404	3.7549	4.2970	2.7614	2.7609	2.4570	3.1360	3.1489	1.3283	2.0221		1.0179	1.0132
H15	5.5055	6.5171	5.2819	5.6705	4.7399	5.2494	3.7790	3.7219	3.3753	3.9745	3.9881	2.0362	2.3192	1.0179		1.7528
H16	4.2559	5.2102	4.3250	4.4454	3.2459	3.5902	2.4057	2.2233	2.6736	3.4094	3.4200	2.0424	2.9254	1.0132	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.212	C1	C5	C7	127.327
H2	C1	H3	108.218	H2	C1	H4	108.398
H2	C1	C5	110.005	H3	C1	H4	108.252
H3	C1	C5	112.175	H4	C1	C5	109.698
C5	C7	H8	116.408	C5	C7	C9	126.950
H6	C5	C7	116.461	C7	C9	H10	110.616
C7	C9	H11	108.541	C7	C9	C12	112.581
H8	C7	C9	116.641	C9	C12	H13	118.369
C9	C12	C14	123.234	H10	C9	H11	108.827
H10	C9	C12	107.837	H11	C9	C12	108.356
C12	C14	H15	119.836	C12	C14	H16	120.855
H13	C12	C14	118.397	H15	C14	H16	119.309

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

using model chemistry: HF/TZVP

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	-0.269
2	H	0.090
3	H	0.092
4	H	0.091
5	C	-0.088
6	H	0.105
7	C	-0.190
8	H	0.119
9	C	-0.056
10	H	0.097
11	H	0.091
12	C	-0.167
13	H	0.109
14	C	-0.234
15	H	0.100
16	H	0.111

	x	y	z	Total
	-0.346	0.330	-0.188	0.514
CHELPG
AIM
ESP

	x	y	z
x	12.208	0.123	0.469
y	0.123	10.056	0.031
z	0.469	0.031	8.077

<r²>	214.222
(<r²>)^1/2	14.636

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

using model chemistry: HF/TZVP

States and conformations

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