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	hartrees
Energy at 0K	-231.767171
Energy at 298.15K	-231.776390
Nuclear repulsion energy	215.218377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3164	0.05
2	A	3487	3112	1.14
3	A	3443	3073	2.18
4	A	3442	3071	0.79
5	A	3432	3063	2.52
6	A	3419	3051	11.51
7	A	3406	3040	1.79
8	A	3393	3028	14.07
9	A	3308	2952	1.53
10	A	3299	2944	1.26
11	A	1876	1674	0.92
12	A	1858	1658	5.45
13	A	1681	1500	3.72
14	A	1672	1492	3.84
15	A	1653	1475	3.21
16	A	1576	1406	1.26
17	A	1567	1398	0.53
18	A	1535	1370	7.24
19	A	1448	1292	11.43
20	A	1412	1260	4.79
21	A	1372	1224	0.39
22	A	1319	1177	0.88
23	A	1206	1077	0.93
24	A	1159	1034	3.77
25	A	1153	1029	1.17
26	A	1112	992	5.60
27	A	1079	963	0.03
28	A	1067	952	0.99
29	A	1028	918	4.01
30	A	999	891	15.43
31	A	980	874	3.57
32	A	931	831	1.03
33	A	767	684	14.60
34	A	627	560	3.87
35	A	584	521	2.02
36	A	553	494	8.67
37	A	408	364	0.15
38	A	290	259	0.03
39	A	206	184	0.06
40	A	113	101	0.16
41	A	103	92	0.01
42	A	36	32	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.283	-0.221	-0.782
H2	-3.253	0.296	-0.688
H3	-1.678	0.308	-1.532
H4	-2.488	-1.238	-1.159
C5	-1.581	-0.292	0.576
H6	-2.142	-0.838	1.350
C7	-0.391	0.232	0.905
H8	-0.022	0.087	1.931
C9	0.552	1.032	-0.002
H10	0.042	1.315	-0.941
H11	0.822	1.980	0.505
C12	1.861	0.292	-0.355
H13	2.615	0.914	-0.861
C14	2.117	-0.995	-0.108
H15	3.069	-1.458	-0.394
H16	1.388	-1.645	0.390

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1038	1.0989	1.1035	1.5302	2.2243	2.5755	3.5458	3.1961	2.7908	4.0173	4.1970	5.0286	4.5180	5.5063	4.1076
H2	1.1038		1.7867	1.7776	2.1767	2.5835	3.2765	4.1651	3.9359	3.4582	4.5674	5.1248	5.9034	5.5536	6.5673	5.1446
H3	1.0989	1.7867		1.7849	2.1936	3.1359	2.7573	3.8454	2.7994	2.0785	3.6318	3.7295	4.3876	4.2580	5.1913	4.1119
H4	1.1035	1.7776	1.7849		2.1744	2.5648	3.2898	4.1707	3.9667	3.6008	4.9071	4.6800	5.5469	4.7302	5.6140	4.1940
C5	1.5302	2.1767	2.1936	2.1744		1.1006	1.3418	2.1011	2.5767	2.7421	3.3078	3.6134	4.5970	3.8263	4.8911	3.2681
H6	2.2243	2.5835	3.1359	2.5648	1.1006		2.0994	2.3852	3.5472	3.8279	4.1757	4.4952	5.5309	4.5044	5.5296	3.7461
C7	2.5755	3.2765	2.7573	3.2898	1.3418	2.0994		1.1000	1.5341	2.1842	2.1649	2.5813	3.5530	2.9702	4.0635	2.6366
H8	3.5458	4.1651	3.8454	4.1707	2.1011	2.3852	1.1000		2.2273	3.1247	2.5156	2.9689	3.9288	3.1471	4.1647	2.7138
C9	3.1961	3.9359	2.7994	3.9667	2.5767	3.5472	1.5341	2.2273		1.1054	1.1084	1.5444	2.2379	2.5631	3.5618	2.8316
H10	2.7908	3.4582	2.0785	3.6008	2.7421	3.8279	2.1842	3.1247	1.1054		1.7725	2.1675	2.6056	3.2150	4.1412	3.5132
H11	4.0173	4.5674	3.6318	4.9071	3.3078	4.1757	2.1649	2.5156	1.1084	1.7725		2.1608	2.4937	3.3022	4.2043	3.6707
C12	4.1970	5.1248	3.7295	4.6800	3.6134	4.4952	2.5813	2.9689	1.5444	2.1675	2.1608		1.1011	1.3354	2.1267	2.1285
H13	5.0286	5.9034	4.3876	5.5469	4.5970	5.5309	3.5530	3.9288	2.2379	2.6056	2.4937	1.1011		2.1122	2.4601	3.1018
C14	4.5180	5.5536	4.2580	4.7302	3.8263	4.5044	2.9702	3.1471	2.5631	3.2150	3.3022	1.3354	2.1122		1.0962	1.0962
H15	5.5063	6.5673	5.1913	5.6140	4.8911	5.5296	4.0635	4.1647	3.5618	4.1412	4.2043	2.1267	2.4601	1.0962		1.8639
H16	4.1076	5.1446	4.1119	4.1940	3.2681	3.7461	2.6366	2.7138	2.8316	3.5132	3.6707	2.1285	3.1018	1.0962	1.8639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.456	C1	C5	C7	127.344
H2	C1	H3	108.420	H2	C1	H4	107.288
H2	C1	C5	110.412	H3	C1	H4	108.276
H3	C1	C5	112.052	H4	C1	C5	110.243
C5	C7	H8	118.407	C5	C7	C9	127.132
H6	C5	C7	118.200	C7	C9	H10	110.635
C7	C9	H11	108.958	C7	C9	C12	113.964
H8	C7	C9	114.461	C9	C12	H13	114.508
C9	C12	C14	125.598	H10	C9	H11	106.384
H10	C9	C12	108.635	H11	C9	C12	107.958
C12	C14	H15	121.684	C12	C14	H16	121.855
H13	C12	C14	119.892	H15	C14	H16	116.461

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

using model chemistry: B3LYP/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	-0.225
2	H	0.080
3	H	0.078
4	H	0.081
5	C	-0.078
6	H	0.070
7	C	-0.080
8	H	0.071
9	C	-0.143
10	H	0.081
11	H	0.081
12	C	-0.071
13	H	0.071
14	C	-0.167
15	H	0.074
16	H	0.077

	x	y	z	Total
	-0.227	0.222	-0.164	0.357
CHELPG
AIM
ESP

	x	y	z
x	6.713	0.428	0.151
y	0.428	5.116	-0.451
z	0.151	-0.451	3.828

<r²>	212.677
(<r²>)^1/2	14.583

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

using model chemistry: B3LYP/STO-3G

States and conformations

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