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	hartrees
Energy at 0K	-231.602758
Energy at 298.15K	-231.611795
Nuclear repulsion energy	213.477220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3439	3182	0.37
2	A	3378	3125	2.26
3	A	3335	3086	3.66
4	A	3330	3081	1.69
5	A	3323	3075	3.45
6	A	3312	3064	8.37
7	A	3290	3044	5.73
8	A	3290	3044	5.32
9	A	3197	2958	2.49
10	A	3195	2956	2.11
11	A	1792	1658	0.98
12	A	1783	1650	5.97
13	A	1636	1514	3.36
14	A	1628	1506	3.51
15	A	1607	1487	3.30
16	A	1528	1413	1.35
17	A	1523	1409	0.50
18	A	1488	1377	9.39
19	A	1397	1292	11.96
20	A	1372	1269	4.23
21	A	1332	1232	0.33
22	A	1280	1184	0.84
23	A	1167	1080	1.00
24	A	1124	1040	4.04
25	A	1116	1033	0.91
26	A	1069	989	6.34
27	A	1033	956	0.85
28	A	1027	951	0.30
29	A	991	917	2.60
30	A	945	874	15.13
31	A	940	870	4.22
32	A	894	827	1.00
33	A	738	682	14.81
34	A	605	560	3.90
35	A	563	521	2.08
36	A	535	495	8.56
37	A	390	361	0.15
38	A	282	261	0.02
39	A	199	184	0.05
40	A	117	108	0.18
41	A	104	96	0.00
42	A	40	37	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.289	-0.298	-0.774
H2	-3.264	0.236	-0.742
H3	-1.669	0.154	-1.571
H4	-2.501	-1.353	-1.053
C5	-1.597	-0.238	0.602
H6	-2.168	-0.712	1.425
C7	-0.398	0.323	0.895
H8	-0.036	0.277	1.941
C9	0.559	1.040	-0.084
H10	0.046	1.252	-1.050
H11	0.840	2.032	0.346
C12	1.873	0.259	-0.380
H13	2.636	0.840	-0.938
C14	2.126	-1.017	-0.027
H15	3.082	-1.510	-0.277
H16	1.389	-1.626	0.526

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1121	1.1069	1.1117	1.5414	2.2410	2.5973	3.5745	3.2219	2.8166	4.0594	4.2182	5.0574	4.5351	5.5280	4.1203
H2	1.1121		1.8001	1.7903	2.1931	2.6066	3.3012	4.1971	3.9617	3.4763	4.6102	5.1501	5.9339	5.5796	6.5976	5.1689
H3	1.1069	1.8001		1.7982	2.2093	3.1589	2.7790	3.8749	2.8215	2.1018	3.6740	3.7385	4.4044	4.2609	5.1966	4.1122
H4	1.1117	1.7903	1.7982		2.1905	2.5810	3.3202	4.2064	4.0041	3.6435	4.9581	4.7105	5.5866	4.7511	5.6382	4.2064
C5	1.5414	2.1931	2.2093	2.1905		1.1088	1.3553	2.1197	2.5985	2.7656	3.3406	3.6402	4.6311	3.8546	4.9269	3.2926
H6	2.2410	2.6066	3.1589	2.5810	1.1088		2.1180	2.4061	3.5760	3.8587	4.2129	4.5317	5.5744	4.5431	5.5763	3.7807
C7	2.5973	3.3012	2.7790	3.3202	1.3553	2.1180		1.1081	1.5456	2.2007	2.1812	2.6053	3.5822	3.0025	4.1037	2.6692
H8	3.5745	4.1971	3.8749	4.2064	2.1197	2.4061	1.1081		2.2445	3.1473	2.5288	3.0055	3.9684	3.1971	4.2232	2.7663
C9	3.2219	3.9617	2.8215	4.0041	2.5985	3.5760	1.5456	2.2445		1.1143	1.1170	1.5573	2.2546	2.5869	3.5923	2.8579
H10	2.8166	3.4763	2.1018	3.6435	2.7656	3.8587	2.2007	3.1473	1.1143		1.7858	2.1848	2.6245	3.2436	4.1757	3.5447
H11	4.0594	4.6102	3.6740	4.9581	3.3406	4.2129	2.1812	2.5288	1.1170	1.7858		2.1767	2.5091	3.3305	4.2379	3.7033
C12	4.2182	5.1501	3.7385	4.7105	3.6402	4.5317	2.6053	3.0055	1.5573	2.1848	2.1767		1.1093	1.3482	2.1447	2.1466
H13	5.0574	5.9339	4.4044	5.5866	4.6311	5.5744	3.5822	3.9684	2.2546	2.6245	2.5091	1.1093		2.1308	2.4812	3.1270
C14	4.5351	5.5796	4.2609	4.7511	3.8546	4.5431	3.0025	3.1971	2.5869	3.2436	3.3305	1.3482	2.1308		1.1040	1.1041
H15	5.5280	6.5976	5.1966	5.6382	4.9269	5.5763	4.1037	4.2232	3.5923	4.1757	4.2379	2.1447	2.4812	1.1040		1.8775
H16	4.1203	5.1689	4.1122	4.2064	3.2926	3.7807	2.6692	2.7663	2.8579	3.5447	3.7033	2.1466	3.1270	1.1041	1.8775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.489	C1	C5	C7	127.322
H2	C1	H3	108.433	H2	C1	H4	107.231
H2	C1	C5	110.437	H3	C1	H4	108.297
H3	C1	C5	112.030	H4	C1	C5	110.260
C5	C7	H8	118.396	C5	C7	C9	127.089
H6	C5	C7	118.188	C7	C9	H10	110.619
C7	C9	H11	108.946	C7	C9	C12	114.203
H8	C7	C9	114.515	C9	C12	H13	114.402
C9	C12	C14	125.679	H10	C9	H11	106.328
H10	C9	C12	108.589	H11	C9	C12	107.827
C12	C14	H15	121.669	C12	C14	H16	121.848
H13	C12	C14	119.916	H15	C14	H16	116.482

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

using model chemistry: BLYP/STO-3G

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	-0.218
2	H	0.078
3	H	0.077
4	H	0.079
5	C	-0.077
6	H	0.068
7	C	-0.079
8	H	0.069
9	C	-0.139
10	H	0.079
11	H	0.079
12	C	-0.070
13	H	0.069
14	C	-0.162
15	H	0.072
16	H	0.075

	x	y	z	Total
	-0.236	0.210	-0.194	0.370
CHELPG
AIM
ESP

	x	y	z
x	6.948	0.444	0.097
y	0.444	5.138	-0.526
z	0.097	-0.526	4.045

<r²>	215.409
(<r²>)^1/2	14.677

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

using model chemistry: BLYP/STO-3G

States and conformations

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