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	hartrees
Energy at 0K	-234.488739
Energy at 298.15K	-234.498216
Nuclear repulsion energy	215.398906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3134	17.98
2	A	3075	3058	7.80
3	A	3068	3051	43.17
4	A	3051	3034	39.26
5	A	3048	3031	12.14
6	A	3034	3018	2.59
7	A	2983	2966	21.60
8	A	2953	2936	28.81
9	A	2945	2929	19.45
10	A	2905	2889	29.84
11	A	1671	1662	2.19
12	A	1653	1644	15.87
13	A	1455	1447	4.41
14	A	1444	1436	3.28
15	A	1428	1420	4.50
16	A	1412	1404	2.02
17	A	1394	1386	8.88
18	A	1366	1358	2.43
19	A	1305	1298	8.33
20	A	1285	1278	1.17
21	A	1264	1257	0.18
22	A	1191	1184	1.96
23	A	1096	1090	2.62
24	A	1060	1054	8.99
25	A	1032	1026	0.42
26	A	1013	1008	8.38
27	A	985	979	0.28
28	A	972	967	2.35
29	A	933	927	7.34
30	A	906	901	21.64
31	A	891	886	3.41
32	A	852	848	2.76
33	A	710	706	18.65
34	A	586	583	4.47
35	A	552	549	1.61
36	A	510	507	9.25
37	A	387	385	0.30
38	A	274	273	0.01
39	A	202	201	0.08
40	A	140	139	0.21
41	A	128	127	0.17
42	A	41	41	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.354	-0.010	-0.760
H2	-3.315	0.462	-0.489
H3	-1.796	0.700	-1.387
H4	-2.605	-0.885	-1.385
C5	-1.595	-0.435	0.474
H6	-2.122	-1.162	1.104
C7	-0.380	-0.030	0.882
H8	0.016	-0.461	1.809
C9	0.544	0.964	0.216
H10	0.049	1.461	-0.637
H11	0.764	1.784	0.929
C12	1.874	0.394	-0.256
H13	2.609	1.148	-0.561
C14	2.199	-0.903	-0.331
H15	3.178	-1.227	-0.688
H16	1.497	-1.690	-0.046

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1046	1.0991	1.1043	1.5096	2.2032	2.5682	3.5240	3.2092	2.8198	3.9736	4.2767	5.0999	4.6594	5.6650	4.2617
H2	1.1046		1.7807	1.7668	2.1657	2.5684	3.2774	4.1506	3.9553	3.5126	4.5164	5.1948	5.9642	5.6829	6.7126	5.2900
H3	1.0991	1.7807		1.7793	2.1889	3.1265	2.7730	3.8530	2.8487	2.1318	3.6182	3.8524	4.5041	4.4324	5.3803	4.2843
H4	1.1043	1.7668	1.7793		2.1629	2.5504	3.2898	4.1531	3.9869	3.6199	4.8810	4.7923	5.6563	4.9179	5.8349	4.3893
C5	1.5096	2.1657	2.1889	2.1629		1.0964	1.3446	2.0922	2.5689	2.7444	3.2701	3.6404	4.6096	3.9066	4.9761	3.3772
H6	2.2032	2.5684	3.1265	2.5504	1.0964		2.0889	2.3569	3.5230	3.8236	4.1267	4.4980	5.5210	4.5599	5.5950	3.8335
C7	2.5682	3.2774	2.7730	3.2898	1.3446	2.0889		1.0958	1.5118	2.1719	2.1447	2.5600	3.5215	2.9804	4.0689	2.6714
H8	3.5240	4.1506	3.8530	4.1531	2.0922	2.3569	1.0958		2.2020	3.1116	2.5247	2.9068	3.8641	3.0892	4.1017	2.6728
C9	3.2092	3.9553	2.8487	3.9869	2.5689	3.5230	1.5118	2.2020		1.1049	1.1089	1.5216	2.2134	2.5539	3.5431	2.8312
H10	2.8198	3.5126	2.1318	3.6199	2.7444	3.8236	2.1719	3.1116	1.1049		1.7520	2.1482	2.5801	3.2103	4.1256	3.5176
H11	3.9736	4.5164	3.6182	4.8810	3.2701	4.1267	2.1447	2.5247	1.1089	1.7520		2.1375	2.4550	3.2966	4.1842	3.6812
C12	4.2767	5.1948	3.8524	4.7923	3.6404	4.4980	2.5600	2.9068	1.5216	2.1482	2.1375		1.0964	1.3392	2.1247	2.1275
H13	5.0999	5.9642	4.5041	5.6563	4.6096	5.5210	3.5215	3.8641	2.2134	2.5801	2.4550	1.0964		2.1046	2.4458	3.0910
C14	4.6594	5.6829	4.4324	4.9179	3.9066	4.5599	2.9804	3.0892	2.5539	3.2103	3.2966	1.3392	2.1046		1.0914	1.0919
H15	5.6650	6.7126	5.3803	5.8349	4.9761	5.5950	4.0689	4.1017	3.5431	4.1256	4.1842	2.1247	2.4458	1.0914		1.8582
H16	4.2617	5.2900	4.2843	4.3893	3.3772	3.8335	2.6714	2.6728	2.8312	3.5176	3.6812	2.1275	3.0910	1.0919	1.8582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.505	C1	C5	C7	128.167
H2	C1	H3	107.811	H2	C1	H4	106.232
H2	C1	C5	110.928	H3	C1	H4	107.707
H3	C1	C5	113.140	H4	C1	C5	110.715
C5	C7	H8	117.676	C5	C7	C9	128.044
H6	C5	C7	117.328	C7	C9	H10	111.251
C7	C9	H11	108.874	C7	C9	C12	115.115
H8	C7	C9	114.280	C9	C12	H13	114.460
C9	C12	C14	126.314	H10	C9	H11	104.639
H10	C9	C12	108.717	H11	C9	C12	107.667
C12	C14	H15	121.554	C12	C14	H16	121.787
H13	C12	C14	119.225	H15	C14	H16	116.657

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.401
2	H	0.111
3	H	0.110
4	H	0.113
5	C	-0.001
6	H	0.062
7	C	-0.001
8	H	0.065
9	C	-0.264
10	H	0.095
11	H	0.095
12	C	0.055
13	H	0.063
14	C	-0.277
15	H	0.086
16	H	0.090

	x	y	z	Total
	-0.385	0.346	-0.115	0.530
CHELPG
AIM
ESP

	x	y	z
x	12.616	0.254	0.283
y	0.254	9.580	-0.183
z	0.283	-0.183	7.606

<r²>	218.067
(<r²>)^1/2	14.767

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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