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	hartrees
Energy at 0K	-234.426710
Energy at 298.15K	-234.418277
HF Energy	-234.634228
Nuclear repulsion energy	217.022525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3119	15.58
2	A	3153	3043	6.91
3	A	3150	3040	37.29
4	A	3133	3023	30.45
5	A	3129	3020	13.31
6	A	3116	3007	3.23
7	A	3066	2959	19.89
8	A	3040	2933	20.84
9	A	3022	2917	22.47
10	A	2990	2886	27.70
11	A	1739	1678	2.03
12	A	1715	1655	14.84
13	A	1493	1441	5.81
14	A	1481	1429	4.19
15	A	1469	1418	4.42
16	A	1449	1398	3.44
17	A	1434	1384	7.26
18	A	1404	1355	2.16
19	A	1342	1295	8.37
20	A	1324	1278	0.27
21	A	1297	1251	0.31
22	A	1225	1182	1.89
23	A	1130	1090	2.65
24	A	1088	1050	9.56
25	A	1064	1027	0.53
26	A	1046	1010	8.37
27	A	1023	987	0.36
28	A	1001	966	1.92
29	A	963	930	12.27
30	A	947	913	20.25
31	A	920	888	3.72
32	A	881	851	3.08
33	A	733	707	20.16
34	A	603	582	5.07
35	A	569	549	1.71
36	A	525	507	9.67
37	A	401	387	0.36
38	A	286	276	0.01
39	A	209	202	0.09
40	A	144	139	0.15
41	A	130	126	0.22
42	A	43	42	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.341	0.018	-0.751
H2	-3.294	0.478	-0.461
H3	-1.787	0.743	-1.350
H4	-2.592	-0.830	-1.401
C5	-1.583	-0.450	0.457
H6	-2.103	-1.194	1.058
C7	-0.375	-0.064	0.871
H8	0.022	-0.526	1.774
C9	0.539	0.950	0.242
H10	0.046	1.468	-0.591
H11	0.753	1.741	0.977
C12	1.861	0.401	-0.243
H13	2.592	1.158	-0.525
C14	2.185	-0.884	-0.354
H15	3.159	-1.194	-0.717
H16	1.487	-1.672	-0.093

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0974	1.0920	1.0971	1.5009	2.1909	2.5503	3.5004	3.1857	2.7977	3.9406	4.2499	5.0677	4.6315	5.6314	4.2355
H2	1.0974		1.7697	1.7566	2.1522	2.5543	3.2542	4.1227	3.9254	3.4860	4.4767	5.1603	5.9250	5.6463	6.6705	5.2548
H3	1.0920	1.7697		1.7679	2.1750	3.1073	2.7532	3.8264	2.8260	2.1123	3.5861	3.8276	4.4747	4.4060	5.3489	4.2582
H4	1.0971	1.7566	1.7679		2.1487	2.5345	3.2663	4.1238	3.9585	3.5912	4.8429	4.7631	5.6205	4.8907	5.8029	4.3657
C5	1.5009	2.1522	2.1750	2.1487		1.0893	1.3340	2.0770	2.5507	2.7253	3.2442	3.6158	4.5798	3.8780	4.9409	3.3493
H6	2.1909	2.5543	3.1073	2.5345	1.0893		2.0732	2.3389	3.4989	3.7979	4.0960	4.4667	5.4844	4.5247	5.5529	3.7996
C7	2.5503	3.2542	2.7532	3.2663	1.3340	2.0732		1.0889	1.5029	2.1588	2.1308	2.5414	3.4991	2.9539	4.0357	2.6426
H8	3.5004	4.1227	3.8264	4.1238	2.0770	2.3389	1.0889		2.1894	3.0932	2.5122	2.8831	3.8376	3.0550	4.0608	2.6351
C9	3.1857	3.9254	2.8260	3.9585	2.5507	3.4989	1.5029	2.1894		1.0974	1.1013	1.5114	2.2010	2.5344	3.5176	2.8079
H10	2.7977	3.4860	2.1123	3.5912	2.7253	3.7979	2.1588	3.0932	1.0974		1.7408	2.1341	2.5651	3.1875	4.0973	3.4908
H11	3.9406	4.4767	3.5861	4.8429	3.2442	4.0960	2.1308	2.5122	1.1013	1.7408		2.1245	2.4446	3.2726	4.1555	3.6516
C12	4.2499	5.1603	3.8276	4.7631	3.6158	4.4667	2.5414	2.8831	1.5114	2.1341	2.1245		1.0894	1.3291	2.1094	2.1121
H13	5.0677	5.9250	4.4747	5.6205	4.5798	5.4844	3.4991	3.8376	2.2010	2.5651	2.4446	1.0894		2.0891	2.4267	3.0694
C14	4.6315	5.6463	4.4060	4.8907	3.8780	4.5247	2.9539	3.0550	2.5344	3.1875	3.2726	1.3291	2.0891		1.0847	1.0853
H15	5.6314	6.6705	5.3489	5.8029	4.9409	5.5529	4.0357	4.0608	3.5176	4.0973	4.1555	2.1094	2.4267	1.0847		1.8480
H16	4.2355	5.2548	4.2582	4.3657	3.3493	3.7996	2.6426	2.6351	2.8079	3.4908	3.6516	2.1121	3.0694	1.0853	1.8480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.416	C1	C5	C7	128.077
H2	C1	H3	108.004	H2	C1	H4	106.623
H2	C1	C5	110.756	H3	C1	H4	107.836
H3	C1	C5	112.914	H4	C1	C5	110.455
C5	C7	H8	117.833	C5	C7	C9	127.889
H6	C5	C7	117.507	C7	C9	H10	111.142
C7	C9	H11	108.756	C7	C9	C12	114.731
H8	C7	C9	114.278	C9	C12	H13	114.507
C9	C12	C14	126.316	H10	C9	H11	105.167
H10	C9	C12	108.725	H11	C9	C12	107.836
C12	C14	H15	121.380	C12	C14	H16	121.969
H13	C12	C14	119.176	H15	C14	H16	116.651

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

using model chemistry: G4

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	-0.433
2	H	0.126
3	H	0.123
4	H	0.127
5	C	-0.033
6	H	0.083
7	C	-0.031
8	H	0.087
9	C	-0.284
10	H	0.111
11	H	0.112
12	C	0.022
13	H	0.085
14	C	-0.310
15	H	0.105
16	H	0.109

	x	y	z	Total
	-0.366	0.338	-0.100	0.508
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	215.240
(<r²>)^1/2	14.671

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

using model chemistry: G4

States and conformations

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