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	hartrees
Energy at 0K	-234.546549
Energy at 298.15K	-234.556320
HF Energy	-234.546549
Nuclear repulsion energy	216.170144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3131	23.49
2	A'	3150	3105	1.42
3	A'	3083	3039	14.92
4	A'	3077	3032	35.61
5	A'	3053	3009	3.17
6	A'	3050	3006	47.71
7	A'	2987	2944	24.54
8	A'	2938	2896	34.41
9	A'	1662	1638	15.79
10	A'	1612	1588	4.27
11	A'	1491	1470	6.71
12	A'	1451	1430	8.98
13	A'	1439	1419	15.43
14	A'	1393	1373	2.42
15	A'	1378	1358	1.03
16	A'	1363	1344	6.24
17	A'	1305	1286	0.62
18	A'	1289	1270	11.64
19	A'	1158	1141	0.24
20	A'	1057	1042	3.06
21	A'	1031	1016	5.28
22	A'	919	905	2.44
23	A'	794	782	6.96
24	A'	710	700	1.88
25	A'	423	416	0.45
26	A'	283	279	2.19
27	A'	192	189	0.35
28	A"	3063	3019	30.50
29	A"	2953	2911	18.40
30	A"	1483	1461	7.86
31	A"	1281	1263	0.54
32	A"	1082	1066	4.24
33	A"	1016	1002	12.75
34	A"	963	949	1.97
35	A"	890	877	45.50
36	A"	816	804	2.41
37	A"	748	738	1.69
38	A"	614	606	28.36
39	A"	379	374	0.04
40	A"	300	296	0.09
41	A"	117	116	0.35
42	A"	60	59	0.44

Atom	x (Å)	y (Å)	z (Å)
H1	-2.060	1.266	0.000
C2	-1.229	0.557	0.000
H3	0.025	2.208	0.000
C4	0.000	1.116	0.000
H5	1.386	-0.582	0.000
C6	1.317	0.501	0.000
H7	3.431	0.732	0.000
H8	2.446	2.303	0.000
C9	2.457	1.214	0.000
H10	-2.376	-0.985	0.869
H11	-2.376	-0.985	-0.869
C12	-1.708	-0.870	0.000
H13	-1.223	-2.978	0.000
H14	-0.055	-1.990	-0.888
H15	-0.055	-1.990	0.888
C16	-0.695	-2.017	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0925	2.2876	2.0651	3.9101	3.4622	5.5169	4.6238	4.5174	2.4336	2.4336	2.1647	4.3255	3.9254	3.9254	3.5549
C2	1.0925		2.0734	1.3499	2.8521	2.5463	4.6634	4.0690	3.7444	2.1090	2.1090	1.5047	3.5343	2.9414	2.9414	2.6279
H3	2.2876	2.0734		1.0927	3.1045	2.1408	3.7124	2.4231	2.6276	4.0883	4.0883	3.5321	5.3336	4.2917	4.2917	4.2856
C4	2.0651	1.3499	1.0927		2.1918	1.4534	3.4528	2.7194	2.4595	3.2882	3.2882	2.6189	4.2719	3.2306	3.2306	3.2085
H5	3.9101	2.8521	3.1045	2.1918		1.0854	2.4310	3.0742	2.0917	3.8819	3.8819	3.1072	3.5416	2.2017	2.2017	2.5278
C6	3.4622	2.5463	2.1408	1.4534	1.0854		2.1269	2.1270	1.3452	4.0743	4.0743	3.3209	4.3069	2.9793	2.9793	3.2230
H7	5.5169	4.6634	3.7124	3.4528	2.4310	2.1269		1.8548	1.0868	6.1176	6.1176	5.3829	5.9513	4.5114	4.5114	4.9582
H8	4.6238	4.0690	2.4231	2.7194	3.0742	2.1270	1.8548		1.0892	5.9009	5.9009	5.2274	6.4304	5.0477	5.0477	5.3416
C9	4.5174	3.7444	2.6276	2.4595	2.0917	1.3452	1.0868	1.0892		5.3807	5.3807	4.6575	5.5780	4.1676	4.1676	4.5143
H10	2.4336	2.1090	4.0883	3.2882	3.8819	4.0743	6.1176	5.9009	5.3807		1.7388	1.1024	2.4611	3.0797	2.5291	2.1550
H11	2.4336	2.1090	4.0883	3.2882	3.8819	4.0743	6.1176	5.9009	5.3807	1.7388		1.1024	2.4611	2.5291	3.0797	2.1550
C12	2.1647	1.5047	3.5321	2.6189	3.1072	3.3209	5.3829	5.2274	4.6575	1.1024	1.1024		2.1630	2.1851	2.1851	1.5297
H13	4.3255	3.5343	5.3336	4.2719	3.5416	4.3069	5.9513	6.4304	5.5780	2.4611	2.4611	2.1630		1.7683	1.7683	1.0961
H14	3.9254	2.9414	4.2917	3.2306	2.2017	2.9793	4.5114	5.0477	4.1676	3.0797	2.5291	2.1851	1.7683		1.7760	1.0951
H15	3.9254	2.9414	4.2917	3.2306	2.2017	2.9793	4.5114	5.0477	4.1676	2.5291	3.0797	2.1851	1.7683	1.7760		1.0951
C16	3.5549	2.6279	4.2856	3.2085	2.5278	3.2230	4.9582	5.3416	4.5143	2.1550	2.1550	1.5297	1.0961	1.0951	1.0951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.046	H1	C2	C12	111.928
C2	C4	H3	115.777	C2	C4	C6	130.517
C2	C12	H10	106.967	C2	C12	H11	106.967
C2	C12	C16	119.999	H3	C4	C6	113.706
C4	C2	C12	133.026	C4	C6	H5	118.670
C4	C6	C9	122.959	H5	C6	C9	118.371
C6	C9	H7	121.627	C6	C9	H8	121.433
H7	C9	H8	116.939	H10	C12	H11	104.119
H10	C12	C16	108.831	H11	C12	C16	108.831
C12	C16	H13	109.818	C12	C16	H14	111.640
C12	C16	H15	111.640	H13	C16	H14	107.603
H13	C16	H15	107.603	H14	C16	H15	108.370

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

using model chemistry: B97D3/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	H	0.096
2	C	-0.160
3	H	0.085
4	C	-0.121
5	H	0.110
6	C	-0.025
7	H	0.102
8	H	0.102
9	C	-0.260
10	H	0.106
11	H	0.106
12	C	-0.126
13	H	0.117
14	H	0.119
15	H	0.119
16	C	-0.369

	x	y	z	Total
	-0.628	-0.538	0.000	0.827
CHELPG
AIM
ESP

	x	y	z
x	16.728	2.851	0.000
y	2.851	11.419	0.000
z	0.000	0.000	7.374

<r²>	219.874
(<r²>)^1/2	14.828

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

using model chemistry: B97D3/TZVP

States and conformations

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