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	hartrees
Energy at 0K	-234.497994
Energy at 298.15K	-234.507407
Nuclear repulsion energy	214.636081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3146	17.10
2	A	3070	3065	31.36
3	A	3067	3061	13.04
4	A	3051	3046	36.84
5	A	3048	3043	11.96
6	A	3032	3026	6.90
7	A	2981	2975	19.31
8	A	2959	2954	17.67
9	A	2941	2935	29.07
10	A	2910	2905	27.74
11	A	1659	1656	3.77
12	A	1639	1636	21.61
13	A	1427	1424	7.75
14	A	1413	1410	10.84
15	A	1412	1409	0.36
16	A	1401	1398	2.11
17	A	1381	1378	12.63
18	A	1343	1341	1.74
19	A	1294	1291	3.46
20	A	1275	1273	1.42
21	A	1255	1252	0.24
22	A	1183	1180	2.19
23	A	1089	1087	4.14
24	A	1052	1050	7.34
25	A	1014	1012	1.98
26	A	987	985	12.94
27	A	966	964	2.24
28	A	963	961	0.41
29	A	928	926	16.16
30	A	913	911	26.69
31	A	887	885	3.99
32	A	849	847	3.84
33	A	695	693	27.16
34	A	582	580	6.89
35	A	551	550	2.62
36	A	511	510	11.63
37	A	384	383	0.33
38	A	272	271	0.02
39	A	200	200	0.13
40	A	136	135	0.08
41	A	106	105	0.31
42	A	37	37	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.355	0.008	-0.769
H2	-3.319	0.481	-0.492
H3	-1.784	0.728	-1.380
H4	-2.606	-0.859	-1.414
C5	-1.606	-0.447	0.463
H6	-2.137	-1.189	1.081
C7	-0.384	-0.055	0.888
H8	0.001	-0.512	1.813
C9	0.541	0.957	0.245
H10	0.041	1.481	-0.595
H11	0.767	1.755	0.986
C12	1.871	0.404	-0.253
H13	2.599	1.171	-0.563
C14	2.218	-0.894	-0.348
H15	3.204	-1.189	-0.726
H16	1.532	-1.702	-0.062

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1087	1.1036	1.1084	1.5124	2.2143	2.5760	3.5340	3.2117	2.8184	3.9854	4.2756	5.0934	4.6799	5.6870	4.3052
H2	1.1087		1.7896	1.7754	2.1696	2.5809	3.2870	4.1618	3.9576	3.5068	4.5278	5.1952	5.9583	5.7063	6.7374	5.3368
H3	1.1036	1.7896		1.7870	2.1936	3.1396	2.7784	3.8628	2.8459	2.1253	3.6282	3.8385	4.4813	4.4399	5.3843	4.3175
H4	1.1084	1.7754	1.7870		2.1662	2.5596	3.2984	4.1625	3.9934	3.6265	4.8956	4.7939	5.6514	4.9402	5.8602	4.4343
C5	1.5124	2.1696	2.1936	2.1662		1.1018	1.3519	2.0997	2.5745	2.7478	3.2796	3.6507	4.6215	3.9347	5.0108	3.4208
H6	2.2143	2.5809	3.1396	2.5596	1.1018		2.0969	2.3596	3.5321	3.8318	4.1369	4.5148	5.5415	4.5931	5.6390	3.8777
C7	2.5760	3.2870	2.7784	3.2984	1.3519	2.0969		1.1010	1.5142	2.1768	2.1475	2.5684	3.5367	2.9999	4.0946	2.6991
H8	3.5340	4.1618	3.8628	4.1625	2.0997	2.3596	1.1010		2.2151	3.1254	2.5317	2.9330	3.9019	3.1188	4.1427	2.6970
C9	3.2117	3.9576	2.8459	3.9934	2.5745	3.5321	1.5142	2.2151		1.1084	1.1124	1.5236	2.2216	2.5665	3.5553	2.8536
H10	2.8184	3.5068	2.1253	3.6265	2.7478	3.8318	2.1768	3.1254	1.1084		1.7607	2.1496	2.5768	3.2302	4.1410	3.5542
H11	3.9854	4.5278	3.6282	4.8956	3.2796	4.1369	2.1475	2.5317	1.1124	1.7607		2.1389	2.4686	3.3009	4.1873	3.6917
C12	4.2756	5.1952	3.8385	4.7939	3.6507	4.5148	2.5684	2.9330	1.5236	2.1496	2.1389		1.1020	1.3470	2.1310	2.1415
H13	5.0934	5.9583	4.4813	5.6514	4.6215	5.5415	3.5367	3.9019	2.2216	2.5768	2.4686	1.1020		2.1103	2.4416	3.1048
C14	4.6799	5.7063	4.4399	4.9402	3.9347	4.5931	2.9999	3.1188	2.5665	3.2302	3.3009	1.3470	2.1103		1.0970	1.0974
H15	5.6870	6.7374	5.3843	5.8602	5.0108	5.6390	4.0946	4.1427	3.5553	4.1410	4.1873	2.1310	2.4416	1.0970		1.8705
H16	4.3052	5.3368	4.3175	4.4343	3.4208	3.8777	2.6991	2.6970	2.8536	3.5542	3.6917	2.1415	3.1048	1.0974	1.8705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.875	C1	C5	C7	128.058
H2	C1	H3	107.988	H2	C1	H4	106.415
H2	C1	C5	110.796	H3	C1	H4	107.781
H3	C1	C5	113.043	H4	C1	C5	110.541
C5	C7	H8	117.377	C5	C7	C9	127.767
H6	C5	C7	117.066	C7	C9	H10	111.252
C7	C9	H11	108.725	C7	C9	C12	115.446
H8	C7	C9	114.855	C9	C12	H13	114.641
C9	C12	C14	126.672	H10	C9	H11	104.899
H10	C9	C12	108.484	H11	C9	C12	107.447
C12	C14	H15	121.037	C12	C14	H16	122.015
H13	C12	C14	118.686	H15	C14	H16	116.946

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.712
2	H	-0.234
3	H	-0.553
4	H	-0.215
5	C	0.702
6	H	-0.851
7	C	1.641
8	H	-0.877
9	C	0.979
10	H	-0.452
11	H	-0.328
12	C	1.075
13	H	-0.834
14	C	0.618
15	H	-0.665
16	H	-0.719

	x	y	z	Total
	-0.410	0.397	-0.169	0.595
CHELPG
AIM
ESP

	x	y	z
x	14.748	0.046	0.424
y	0.046	11.527	0.009
z	0.424	0.009	10.101

<r²>	220.400
(<r²>)^1/2	14.846

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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