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	hartrees
Energy at 0K	-234.619100
Energy at 298.15K
HF Energy	-234.619100
Nuclear repulsion energy	217.331748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3114	16.88
2	A'	3234	3091	0.87
3	A'	3166	3027	32.27
4	A'	3160	3020	6.39
5	A'	3142	3003	3.10
6	A'	3129	2991	40.03
7	A'	3055	2921	18.66
8	A'	3031	2898	27.27
9	A'	1758	1681	15.08
10	A'	1688	1614	3.73
11	A'	1514	1447	8.28
12	A'	1488	1422	11.07
13	A'	1467	1403	10.32
14	A'	1430	1367	3.28
15	A'	1414	1352	0.48
16	A'	1399	1338	5.79
17	A'	1351	1291	0.32
18	A'	1318	1260	9.86
19	A'	1189	1137	0.69
20	A'	1090	1042	4.78
21	A'	1062	1015	3.37
22	A'	946	904	2.91
23	A'	821	785	6.29
24	A'	728	696	2.22
25	A'	433	414	0.54
26	A'	288	276	2.28
27	A'	209	200	0.32
28	A"	3131	2994	26.69
29	A"	3053	2919	13.81
30	A"	1510	1444	7.92
31	A"	1311	1253	0.41
32	A"	1110	1061	3.62
33	A"	1049	1003	7.32
34	A"	1009	965	3.19
35	A"	943	901	51.37
36	A"	839	802	3.41
37	A"	763	729	0.81
38	A"	620	593	28.66
39	A"	382	366	0.07
40	A"	293	280	0.10
41	A"	63	60	0.30
42	A"	58i	56i	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	-2.035	1.258	0.000
C2	-1.212	0.549	0.000
H3	0.016	2.193	0.000
C4	0.000	1.107	0.000
H5	1.418	-0.570	0.000
C6	1.326	0.505	0.000
H7	3.415	0.772	0.000
H8	2.402	2.316	0.000
C9	2.438	1.233	0.000
H10	-2.361	-0.979	0.865
H11	-2.361	-0.979	-0.865
C12	-1.698	-0.872	0.000
H13	-1.245	-2.973	0.000
H14	-0.070	-2.010	-0.885
H15	-0.070	-2.010	0.885
C16	-0.705	-2.026	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0859	2.2538	2.0404	3.9071	3.4443	5.4718	4.5616	4.4728	2.4200	2.4200	2.1563	4.3044	3.9149	3.9149	3.5428
C2	1.0859		2.0524	1.3349	2.8588	2.5389	4.6331	4.0236	3.7139	2.0978	2.0978	1.5017	3.5223	2.9391	2.9391	2.6243
H3	2.2538	2.0524		1.0859	3.0987	2.1372	3.6848	2.3897	2.6054	4.0567	4.0567	3.5120	5.3181	4.2965	4.2965	4.2804
C4	2.0404	1.3349	1.0859		2.1966	1.4566	3.4318	2.6893	2.4411	3.2670	3.2670	2.6081	4.2663	3.2416	3.2416	3.2118
H5	3.9071	2.8588	3.0987	2.1966		1.0786	2.4057	3.0491	2.0713	3.8986	3.8986	3.1314	3.5873	2.2521	2.2521	2.5751
C6	3.4443	2.5389	2.1372	1.4566	1.0786		2.1062	2.1069	1.3291	4.0673	4.0673	3.3231	4.3251	3.0095	3.0095	3.2454
H7	5.4718	4.6331	3.6848	3.4318	2.4057	2.1062		1.8470	1.0809	6.0973	6.0973	5.3714	5.9784	4.5462	4.5462	4.9808
H8	4.5616	4.0236	2.3897	2.6893	3.0491	2.1069	1.8470		1.0835	5.8559	5.8559	5.1942	6.4249	5.0608	5.0608	5.3397
C9	4.4728	3.7139	2.6054	2.4411	2.0713	1.3291	1.0809	1.0835		5.3543	5.3543	4.6412	5.5907	4.1942	4.1942	4.5280
H10	2.4200	2.0978	4.0567	3.2670	3.8986	4.0673	6.0973	5.8559	5.3543		1.7305	1.0949	2.4441	3.0621	2.5130	2.1416
H11	2.4200	2.0978	4.0567	3.2670	3.8986	4.0673	6.0973	5.8559	5.3543	1.7305		1.0949	2.4441	2.5130	3.0621	2.1416
C12	2.1563	1.5017	3.5120	2.6081	3.1314	3.3231	5.3714	5.1942	4.6412	1.0949	1.0949		2.1497	2.1752	2.1752	1.5224
H13	4.3044	3.5223	5.3181	4.2663	3.5873	4.3251	5.9784	6.4249	5.5907	2.4441	2.4441	2.1497		1.7580	1.7580	1.0900
H14	3.9149	2.9391	4.2965	3.2416	2.2521	3.0095	4.5462	5.0608	4.1942	3.0621	2.5130	2.1752	1.7580		1.7693	1.0895
H15	3.9149	2.9391	4.2965	3.2416	2.2521	3.0095	4.5462	5.0608	4.1942	2.5130	3.0621	2.1752	1.7580	1.7693		1.0895
C16	3.5428	2.6243	4.2804	3.2118	2.5751	3.2454	4.9808	5.3397	4.5280	2.1416	2.1416	1.5224	1.0900	1.0895	1.0895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.500	H1	C2	C12	111.883
C2	C4	H3	115.568	C2	C4	C6	130.829
C2	C12	H10	106.732	C2	C12	H11	106.732
C2	C12	C16	120.408	H3	C4	C6	113.603
C4	C2	C12	133.617	C4	C6	H5	119.345
C4	C6	C9	122.331	H5	C6	C9	118.324
C6	C9	H7	121.494	C6	C9	H8	121.354
H7	C9	H8	117.152	H10	C12	H11	104.410
H10	C12	C16	108.715	H11	C12	C16	108.715
C12	C16	H13	109.639	C12	C16	H14	111.700
C12	C16	H15	111.700	H13	C16	H14	107.527
H13	C16	H15	107.527	H14	C16	H15	108.573

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

using model chemistry: wB97X-D/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	H	0.115
2	C	-0.177
3	H	0.117
4	C	-0.098
5	H	0.140
6	C	-0.077
7	H	0.112
8	H	0.108
9	C	-0.309
10	H	0.091
11	H	0.091
12	C	-0.102
13	H	0.098
14	H	0.095
15	H	0.095
16	C	-0.302

	x	y	z	Total
	-0.565	-0.501	0.000	0.755
CHELPG
AIM
ESP

	x	y	z
x	15.703	2.620	0.000
y	2.620	11.126	0.000
z	0.000	0.000	6.927

<r²>	217.348
(<r²>)^1/2	14.743

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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