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	hartrees
Energy at 0K	-234.541914
Energy at 298.15K	-234.551787
Nuclear repulsion energy	216.364065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3122	18.35
2	A'	3225	3091	4.19
3	A'	3162	3031	10.94
4	A'	3157	3026	32.15
5	A'	3134	3003	1.33
6	A'	3133	3002	39.61
7	A'	3057	2930	19.86
8	A'	3013	2888	30.37
9	A'	1740	1667	12.49
10	A'	1679	1609	1.69
11	A'	1521	1457	7.70
12	A'	1480	1418	7.57
13	A'	1474	1412	11.94
14	A'	1425	1365	3.56
15	A'	1406	1347	0.36
16	A'	1393	1335	7.58
17	A'	1323	1267	0.38
18	A'	1310	1256	10.15
19	A'	1184	1135	0.65
20	A'	1082	1037	5.62
21	A'	1054	1011	2.58
22	A'	941	902	3.10
23	A'	820	786	5.47
24	A'	720	690	1.89
25	A'	424	406	0.44
26	A'	280	269	2.51
27	A'	188	180	0.35
28	A"	3144	3013	25.77
29	A"	3038	2911	18.64
30	A"	1512	1449	6.40
31	A"	1304	1250	0.18
32	A"	1102	1056	3.62
33	A"	1048	1005	10.04
34	A"	997	955	1.69
35	A"	925	887	45.14
36	A"	837	802	2.08
37	A"	765	733	2.04
38	A"	630	604	25.10
39	A"	390	374	0.00
40	A"	302	289	0.01
41	A"	123	118	0.19
42	A"	80	77	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	-2.054	1.262	0.000
C2	-1.224	0.554	0.000
H3	0.023	2.205	0.000
C4	0.000	1.114	0.000
H5	1.393	-0.580	0.000
C6	1.321	0.502	0.000
H7	3.430	0.744	0.000
H8	2.438	2.307	0.000
C9	2.454	1.219	0.000
H10	-2.373	-0.984	0.868
H11	-2.373	-0.984	-0.868
C12	-1.705	-0.871	0.000
H13	-1.230	-2.976	0.000
H14	-0.060	-1.998	-0.887
H15	-0.060	-1.998	0.887
C16	-0.700	-2.018	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0911	2.2814	2.0598	3.9088	3.4596	5.5084	4.6122	4.5083	2.4282	2.4282	2.1608	4.3172	3.9230	3.9230	3.5484
C2	1.0911		2.0694	1.3466	2.8525	2.5455	4.6578	4.0602	3.7377	2.1060	2.1060	1.5031	3.5297	2.9416	2.9416	2.6246
H3	2.2814	2.0694		1.0910	3.1041	2.1411	3.7067	2.4171	2.6231	4.0816	4.0816	3.5276	5.3304	4.2965	4.2965	4.2846
C4	2.0598	1.3466	1.0910		2.1936	1.4556	3.4494	2.7139	2.4559	3.2840	3.2840	2.6165	4.2712	3.2368	3.2368	3.2097
H5	3.9088	2.8525	3.1041	2.1936		1.0848	2.4293	3.0705	2.0889	3.8857	3.8857	3.1115	3.5526	2.2158	2.2158	2.5397
C6	3.4596	2.5455	2.1411	1.4556	1.0848		2.1227	2.1226	1.3409	4.0747	4.0747	3.3224	4.3133	2.9909	2.9909	3.2305
H7	5.5084	4.6578	3.7067	3.4494	2.4293	2.1227		1.8509	1.0854	6.1162	6.1162	5.3824	5.9627	4.5262	4.5262	4.9686
H8	4.6122	4.0602	2.4171	2.7139	3.0705	2.1226	1.8509		1.0878	5.8927	5.8927	5.2209	6.4315	5.0558	5.0558	5.3436
C9	4.5083	3.7377	2.6231	2.4559	2.0889	1.3409	1.0854	1.0878		5.3761	5.3761	4.6541	5.5832	4.1784	4.1784	4.5198
H10	2.4282	2.1060	4.0816	3.2840	3.8857	4.0747	6.1162	5.8927	5.3761		1.7354	1.1009	2.4553	3.0752	2.5254	2.1496
H11	2.4282	2.1060	4.0816	3.2840	3.8857	4.0747	6.1162	5.8927	5.3761	1.7354		1.1009	2.4553	2.5254	3.0752	2.1496
C12	2.1608	1.5031	3.5276	2.6165	3.1115	3.3224	5.3824	5.2209	4.6541	1.1009	1.1009		2.1583	2.1824	2.1824	1.5251
H13	4.3172	3.5297	5.3304	4.2712	3.5526	4.3133	5.9627	6.4315	5.5832	2.4553	2.4553	2.1583		1.7641	1.7641	1.0947
H14	3.9230	2.9416	4.2965	3.2368	2.2158	2.9909	4.5262	5.0558	4.1784	3.0752	2.5254	2.1824	1.7641		1.7743	1.0941
H15	3.9230	2.9416	4.2965	3.2368	2.2158	2.9909	4.5262	5.0558	4.1784	2.5254	3.0752	2.1824	1.7641	1.7743		1.0941
C16	3.5484	2.6246	4.2846	3.2097	2.5397	3.2305	4.9686	5.3436	4.5198	2.1496	2.1496	1.5251	1.0947	1.0941	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.934	H1	C2	C12	111.820
C2	C4	H3	115.798	C2	C4	C6	130.533
C2	C12	H10	106.936	C2	C12	H11	106.936
C2	C12	C16	120.158	H3	C4	C6	113.669
C4	C2	C12	133.246	C4	C6	H5	118.691
C4	C6	C9	122.799	H5	C6	C9	118.510
C6	C9	H7	121.706	C6	C9	H8	121.499
H7	C9	H8	116.795	H10	C12	H11	104.027
H10	C12	C16	108.811	H11	C12	C16	108.811
C12	C16	H13	109.854	C12	C16	H14	111.810
C12	C16	H15	111.810	H13	C16	H14	107.407
H13	C16	H15	107.407	H14	C16	H15	108.356

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

using model chemistry: B3PW91/6-31G**

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	0.112
2	C	-0.112
3	H	0.107
4	C	-0.117
5	H	0.109
6	C	-0.049
7	H	0.124
8	H	0.121
9	C	-0.314
10	H	0.140
11	H	0.140
12	C	-0.269
13	H	0.128
14	H	0.140
15	H	0.140
16	C	-0.401

	x	y	z	Total
	-0.559	-0.479	0.000	0.736
CHELPG
AIM
ESP

<r²>	219.063
(<r²>)^1/2	14.801

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

using model chemistry: B3PW91/6-31G**

States and conformations

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