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	hartrees
Energy at 0K	-233.232328
Energy at 298.15K	-233.241819
Nuclear repulsion energy	211.575395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3046	40.79
2	A'	3085	3022	40.23
3	A'	3083	3020	12.89
4	A'	3079	3016	4.22
5	A'	3071	3009	0.13
6	A'	3062	3000	1.46
7	A'	2969	2908	26.07
8	A'	2963	2903	35.84
9	A'	1726	1691	2.63
10	A'	1685	1651	7.42
11	A'	1473	1443	14.92
12	A'	1468	1438	23.32
13	A'	1424	1395	3.55
14	A'	1399	1371	6.36
15	A'	1396	1368	14.44
16	A'	1314	1288	1.22
17	A'	1286	1260	0.29
18	A'	1265	1239	1.33
19	A'	1189	1165	1.23
20	A'	1132	1109	0.15
21	A'	1059	1038	0.37
22	A'	954	934	29.92
23	A'	941	922	24.84
24	A'	605	593	7.61
25	A'	470	461	0.11
26	A'	325	318	2.35
27	A'	151	148	0.52
28	A"	3032	2970	14.94
29	A"	3028	2966	15.30
30	A"	1458	1428	19.16
31	A"	1456	1426	6.97
32	A"	1052	1031	1.34
33	A"	1045	1024	0.08
34	A"	1005	984	16.08
35	A"	957	938	21.41
36	A"	850	833	19.79
37	A"	723	708	19.82
38	A"	444	435	6.66
39	A"	223	218	0.07
40	A"	198	194	1.12
41	A"	140	137	0.01
42	A"	113	111	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	2.931	0.000
H2	1.432	2.685	0.000
H3	0.154	3.566	0.885
H4	0.154	3.566	-0.885
C5	0.992	-2.479	0.000
H6	1.716	-1.647	0.000
H7	1.206	-3.109	-0.885
H8	1.206	-3.109	0.885
C9	-0.416	-2.010	0.000
H10	-1.182	-2.798	0.000
C11	-0.834	-0.725	0.000
H12	-1.918	-0.532	0.000
C13	0.000	0.446	0.000
H14	1.092	0.304	0.000
C15	-0.478	1.707	0.000
H16	-1.571	1.849	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1043	1.1076	1.1076	5.4474	4.7765	6.1636	6.1636	5.0014	5.9326	3.8456	4.1429	2.5108	2.7289	1.4814	2.2103
H2	1.1043		1.7873	1.7873	5.1828	4.3418	5.8657	5.8657	5.0462	6.0750	4.0952	4.6448	2.6582	2.4058	2.1463	3.1177
H3	1.1076	1.7873		1.7697	6.1666	5.5140	6.9853	6.7574	5.6746	6.5631	4.4918	4.6763	3.2469	3.5082	2.1536	2.5898
H4	1.1076	1.7873	1.7697		6.1666	5.5140	6.7574	6.9853	5.6746	6.5631	4.4918	4.6763	3.2469	3.5082	2.1536	2.5898
C5	5.4474	5.1828	6.1666	6.1666		1.1030	1.1073	1.1073	1.4840	2.1969	2.5317	3.5007	3.0883	2.7842	4.4363	5.0291
H6	4.7765	4.3418	5.5140	5.5140	1.1030		1.7833	1.7833	2.1633	3.1184	2.7122	3.8013	2.7069	2.0483	4.0083	4.7985
H7	6.1636	5.8657	6.9853	6.7574	1.1073	1.7833		1.7702	2.1500	2.5654	3.2600	4.1449	3.8567	3.5272	5.1780	5.7505
H8	6.1636	5.8657	6.7574	6.9853	1.1073	1.7833	1.7702		2.1500	2.5654	3.2600	4.1449	3.8567	3.5272	5.1780	5.7505
C9	5.0014	5.0462	5.6746	5.6746	1.4840	2.1633	2.1500	2.1500		1.0989	1.3510	2.1068	2.4910	2.7619	3.7176	4.0275
H10	5.9326	6.0750	6.5631	6.5631	2.1969	3.1184	2.5654	2.5654	1.0989		2.1020	2.3830	3.4530	3.8462	4.5601	4.6631
C11	3.8456	4.0952	4.4918	4.4918	2.5317	2.7122	3.2600	3.2600	1.3510	2.1020		1.1004	1.4382	2.1841	2.4584	2.6770
H12	4.1429	4.6448	4.6763	4.6763	3.5007	3.8013	4.1449	4.1449	2.1068	2.3830	1.1004		2.1527	3.1236	2.6619	2.4055
C13	2.5108	2.6582	3.2469	3.2469	3.0883	2.7069	3.8567	3.8567	2.4910	3.4530	1.4382	2.1527		1.1012	1.3486	2.1059
H14	2.7289	2.4058	3.5082	3.5082	2.7842	2.0483	3.5272	3.5272	2.7619	3.8462	2.1841	3.1236	1.1012		2.1059	3.0786
C15	1.4814	2.1463	2.1536	2.1536	4.4363	4.0083	5.1780	5.1780	3.7176	4.5601	2.4584	2.6619	1.3486	2.1059		1.1020
H16	2.2103	3.1177	2.5898	2.5898	5.0291	4.7985	5.7505	5.7505	4.0275	4.6631	2.6770	2.4055	2.1059	3.0786	1.1020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	124.980	C1	C15	H16	116.886
H2	C1	H3	107.805	H2	C1	H4	107.805
H2	C1	C15	111.380	H3	C1	H4	106.048
H3	C1	C15	111.768	H4	C1	C15	111.768
C5	C9	H10	115.739	C5	C9	C11	126.440
H6	C5	H7	107.568	H6	C5	H8	107.568
H6	C5	C9	112.656	H7	C5	H8	106.126
H7	C5	C9	111.301	H8	C5	C9	111.301
C9	C11	H12	118.148	C9	C11	C13	126.506
H10	C9	C11	117.821	C11	C13	H14	118.041
C11	C13	C15	123.771	H12	C11	C13	115.346
C13	C15	H16	118.133	H14	C13	C15	118.188

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: LSDA/6-31G

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	-0.575
2	H	0.173
3	H	0.182
4	H	0.182
5	C	-0.560
6	H	0.170
7	H	0.182
8	H	0.182
9	C	-0.134
10	H	0.139
11	C	-0.128
12	H	0.133
13	C	-0.095
14	H	0.128
15	C	-0.119
16	H	0.140

	x	y	z	Total
	0.293	0.148	0.000	0.328
CHELPG
AIM
ESP

	x	y	z
x	8.912	-1.035	0.000
y	-1.035	17.972	0.000
z	0.000	0.000	5.228

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,Z)-)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)