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	hartrees
Energy at 0K	-233.845194
Energy at 298.15K	-233.854869
HF Energy	-233.006236
Nuclear repulsion energy	216.457426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3135	16.31
2	A'	3305	3109	2.37
3	A'	3226	3035	6.68
4	A'	3216	3025	32.94
5	A'	3208	3017	36.23
6	A'	3193	3003	3.32
7	A'	3121	2935	20.20
8	A'	3090	2906	27.28
9	A'	1733	1630	6.42
10	A'	1663	1564	2.57
11	A'	1561	1468	7.36
12	A'	1518	1428	4.63
13	A'	1506	1417	12.81
14	A'	1459	1372	3.72
15	A'	1428	1344	1.71
16	A'	1423	1338	4.69
17	A'	1350	1270	0.45
18	A'	1330	1251	7.17
19	A'	1203	1132	0.58
20	A'	1104	1038	3.42
21	A'	1072	1009	1.92
22	A'	956	899	2.18
23	A'	833	783	3.97
24	A'	724	681	1.74
25	A'	427	401	0.36
26	A'	278	261	1.67
27	A'	199	187	0.30
28	A"	3225	3034	23.97
29	A"	3128	2942	13.28
30	A"	1546	1454	8.04
31	A"	1324	1245	0.72
32	A"	1127	1060	4.09
33	A"	1020	960	20.81
34	A"	962	905	5.61
35	A"	893	840	41.19
36	A"	834	784	5.40
37	A"	751	706	6.58
38	A"	612	576	29.45
39	A"	382	359	0.13
40	A"	286	269	0.13
41	A"	69	65	0.71
42	A"	30	28	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	-2.056	1.267	0.000
C2	-1.234	0.554	0.000
H3	0.026	2.198	0.000
C4	0.000	1.111	0.000
H5	1.401	-0.589	0.000
C6	1.320	0.488	0.000
H7	3.427	0.750	0.000
H8	2.424	2.302	0.000
C9	2.453	1.220	0.000
H10	-2.368	-0.992	0.869
H11	-2.368	-0.992	-0.869
C12	-1.711	-0.873	0.000
H13	-1.208	-2.965	0.000
H14	-0.056	-1.974	-0.885
H15	-0.056	-1.974	0.885
C16	-0.689	-2.005	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0875	2.2806	2.0616	3.9229	3.4646	5.5072	4.5979	4.5092	2.4397	2.4397	2.1675	4.3151	3.9091	3.9091	3.5456
C2	1.0875		2.0714	1.3538	2.8720	2.5551	4.6653	4.0542	3.7468	2.1049	2.1049	1.5052	3.5188	2.9259	2.9259	2.6167
H3	2.2806	2.0714		1.0877	3.1076	2.1449	3.6968	2.4003	2.6173	4.0819	4.0819	3.5289	5.3083	4.2656	4.2656	4.2640
C4	2.0616	1.3538	1.0877		2.2024	1.4598	3.4461	2.7009	2.4557	3.2838	3.2838	2.6203	4.2508	3.2095	3.2095	3.1915
H5	3.9229	2.8720	3.1076	2.2024		1.0797	2.4286	3.0667	2.0921	3.8885	3.8885	3.1250	3.5287	2.1964	2.1964	2.5252
C6	3.4646	2.5551	2.1449	1.4598	1.0797		2.1231	2.1236	1.3485	4.0679	4.0679	3.3232	4.2795	2.9560	2.9560	3.2025
H7	5.5072	4.6653	3.6968	3.4461	2.4286	2.1231		1.8482	1.0811	6.1133	6.1133	5.3887	5.9401	4.5094	4.5094	4.9537
H8	4.5979	4.0542	2.4003	2.7009	3.0667	2.1236	1.8482		1.0833	5.8795	5.8795	5.2139	6.3978	5.0217	5.0217	5.3150
C9	4.5092	3.7468	2.6173	2.4557	2.0921	1.3485	1.0811	1.0833		5.3748	5.3748	4.6608	5.5598	4.1564	4.1564	4.5029
H10	2.4397	2.1049	4.0819	3.2838	3.8885	4.0679	6.1133	5.8795	5.3748		1.7375	1.0954	2.4477	3.0636	2.5118	2.1444
H11	2.4397	2.1049	4.0819	3.2838	3.8885	4.0679	6.1133	5.8795	5.3748	1.7375		1.0954	2.4477	2.5118	3.0636	2.1444
C12	2.1675	1.5052	3.5289	2.6203	3.1250	3.3232	5.3887	5.2139	4.6608	1.0954	1.0954		2.1508	2.1757	2.1757	1.5247
H13	4.3151	3.5188	5.3083	4.2508	3.5287	4.2795	5.9401	6.3978	5.5598	2.4477	2.4477	2.1508		1.7588	1.7588	1.0905
H14	3.9091	2.9259	4.2656	3.2095	2.1964	2.9560	4.5094	5.0217	4.1564	3.0636	2.5118	2.1757	1.7588		1.7707	1.0891
H15	3.9091	2.9259	4.2656	3.2095	2.1964	2.9560	4.5094	5.0217	4.1564	2.5118	3.0636	2.1757	1.7588	1.7707		1.0891
C16	3.5456	2.6167	4.2640	3.1915	2.5252	3.2025	4.9537	5.3150	4.5029	2.1444	2.1444	1.5247	1.0905	1.0891	1.0891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.794	H1	C2	C12	112.439
C2	C4	H3	115.646	C2	C4	C6	130.461
C2	C12	H10	107.011	C2	C12	H11	107.011
C2	C12	C16	119.445	H3	C4	C6	113.893
C4	C2	C12	132.767	C4	C6	H5	119.531
C4	C6	C9	121.901	H5	C6	C9	118.567
C6	C9	H7	121.426	C6	C9	H8	121.293
H7	C9	H8	117.281	H10	C12	H11	104.941
H10	C12	C16	108.752	H11	C12	C16	108.752
C12	C16	H13	109.534	C12	C16	H14	111.605
C12	C16	H15	111.605	H13	C16	H14	107.590
H13	C16	H15	107.590	H14	C16	H15	108.755

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

using model chemistry: MP2/6-31+G**

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	ESP
1	H	0.130	0.089
2	C	-0.077	-0.208
3	H	0.131	0.155
4	C	-0.123	-0.247
5	H	0.134	0.115
6	C	-0.062	0.030
7	H	0.137	0.174
8	H	0.132	0.193
9	C	-0.322	-0.475
10	H	0.145	-0.042
11	H	0.145	-0.042
12	C	-0.306	0.335
13	H	0.142	0.041
14	H	0.141	0.067
15	H	0.141	0.067
16	C	-0.488	-0.251

	x	y	z	Total
	-0.429	-0.456	0.000	0.626
CHELPG
AIM
ESP	-0.379	-0.404	0.000	0.553

	x	y	z
x	14.858	2.254	0.000
y	2.254	10.438	0.000
z	0.000	0.000	7.507

<r²>	219.504
(<r²>)^1/2	14.816

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

using model chemistry: MP2/6-31+G**

States and conformations

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