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	hartrees
Energy at 0K	-234.628891
Energy at 298.15K
HF Energy	-234.628891
Nuclear repulsion energy	211.947253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3044	43.45
2	A'	3171	3031	15.41
3	A'	3158	3019	5.19
4	A'	3154	3015	21.12
5	A'	3145	3006	5.99
6	A'	3127	2989	9.13
7	A'	3047	2913	31.10
8	A'	3038	2904	38.16
9	A'	1769	1692	3.85
10	A'	1718	1642	5.36
11	A'	1497	1431	15.64
12	A'	1485	1420	12.95
13	A'	1458	1394	5.17
14	A'	1423	1360	2.29
15	A'	1408	1346	3.76
16	A'	1353	1293	1.52
17	A'	1321	1263	0.76
18	A'	1292	1235	0.68
19	A'	1188	1135	0.05
20	A'	1112	1063	0.18
21	A'	1053	1007	0.40
22	A'	949	907	20.36
23	A'	935	893	15.42
24	A'	604	578	5.54
25	A'	474	453	0.28
26	A'	311	297	2.55
27	A'	142	136	0.30
28	A"	3098	2962	18.11
29	A"	3092	2956	18.13
30	A"	1490	1424	6.80
31	A"	1479	1414	6.70
32	A"	1070	1023	0.03
33	A"	1067	1020	1.20
34	A"	1023	978	13.05
35	A"	978	935	26.83
36	A"	855	817	11.40
37	A"	723	691	17.83
38	A"	448	429	4.16
39	A"	205	196	1.33
40	A"	171	164	0.03
41	A"	49	47	0.02
42	A"	40i	38i	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	2.947	0.000
H2	1.353	2.743	0.000
H3	0.051	3.557	0.877
H4	0.051	3.557	-0.877
C5	1.049	-2.471	0.000
H6	1.766	-1.653	0.000
H7	1.248	-3.092	-0.877
H8	1.248	-3.092	0.877
C9	-0.371	-2.006	0.000
H10	-1.119	-2.791	0.000
C11	-0.810	-0.747	0.000
H12	-1.884	-0.590	0.000
C13	0.000	0.459	0.000
H14	1.079	0.354	0.000
C15	-0.516	1.686	0.000
H16	-1.596	1.794	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0899	1.0924	1.0924	5.4727	4.8338	6.1782	6.1782	4.9959	5.9067	3.8528	4.1480	2.5040	2.7128	1.4925	2.2048
H2	1.0899		1.7678	1.7678	5.2232	4.4156	5.9010	5.9010	5.0519	6.0607	4.1062	4.6460	2.6543	2.4043	2.1467	3.0984
H3	1.0924	1.7678		1.7536	6.1725	5.5542	6.9788	6.7550	5.6466	6.5134	4.4758	4.6590	3.2192	3.4756	2.1421	2.5673
H4	1.0924	1.7678	1.7536		6.1725	5.5542	6.7550	6.9788	5.6466	6.5134	4.4758	4.6590	3.2192	3.4756	2.1421	2.5673
C5	5.4727	5.2232	6.1725	6.1725		1.0877	1.0922	1.0922	1.4947	2.1916	2.5356	3.4844	3.1128	2.8259	4.4420	5.0189
H6	4.8338	4.4156	5.5542	5.5542	1.0877		1.7621	1.7621	2.1659	3.1011	2.7306	3.8013	2.7533	2.1216	4.0441	4.8151
H7	6.1782	5.9010	6.9788	6.7550	1.0922	1.7621		1.7533	2.1380	2.5426	3.2407	4.1033	3.8647	3.5596	5.1677	5.7208
H8	6.1782	5.9010	6.7550	6.9788	1.0922	1.7621	1.7533		2.1380	2.5426	3.2407	4.1033	3.8647	3.5596	5.1677	5.7208
C9	4.9959	5.0519	5.6466	5.6466	1.4947	2.1659	2.1380	2.1380		1.0843	1.3327	2.0716	2.4928	2.7702	3.6944	3.9919
H10	5.9067	6.0607	6.5134	6.5134	2.1916	3.1011	2.5426	2.5426	1.0843		2.0666	2.3296	3.4374	3.8373	4.5172	4.6091
C11	3.8528	4.1062	4.4758	4.4758	2.5356	2.7306	3.2407	3.2407	1.3327	2.0666		1.0851	1.4534	2.1873	2.4510	2.6598
H12	4.1480	4.6460	4.6590	4.6590	3.4844	3.8013	4.1033	4.1033	2.0716	2.3296	1.0851		2.1565	3.1101	2.6557	2.4010
C13	2.5040	2.6543	3.2192	3.2192	3.1128	2.7533	3.8647	3.8647	2.4928	3.4374	1.4534	2.1565		1.0845	1.3306	2.0807
H14	2.7128	2.4043	3.4756	3.4756	2.8259	2.1216	3.5596	3.5596	2.7702	3.8373	2.1873	3.1101	1.0845		2.0778	3.0385
C15	1.4925	2.1467	2.1421	2.1421	4.4420	4.0441	5.1677	5.1677	3.6944	4.5172	2.4510	2.6557	1.3306	2.0778		1.0863
H16	2.2048	3.0984	2.5673	2.5673	5.0189	4.8151	5.7208	5.7208	3.9919	4.6091	2.6598	2.4010	2.0807	3.0385	1.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	124.885	C1	C15	H16	116.628
H2	C1	H3	108.206	H2	C1	H4	108.206
H2	C1	C15	111.508	H3	C1	H4	106.774
H3	C1	C15	110.984	H4	C1	C15	110.984
C5	C9	H10	115.457	C5	C9	C11	127.385
H6	C5	H7	107.867	H6	C5	H8	107.867
H6	C5	C9	113.062	H7	C5	H8	106.769
H7	C5	C9	110.513	H8	C5	C9	110.513
C9	C11	H12	117.556	C9	C11	C13	126.891
H10	C9	C11	117.158	C11	C13	H14	118.322
C11	C13	C15	123.319	H12	C11	C13	115.552
C13	C15	H16	118.487	H14	C13	C15	118.359

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.233
2	H	0.084
3	H	0.088
4	H	0.088
5	C	-0.240
6	H	0.085
7	H	0.091
8	H	0.091
9	C	-0.150
10	H	0.115
11	C	-0.115
12	H	0.115
13	C	-0.123
14	H	0.125
15	C	-0.136
16	H	0.116

	x	y	z	Total
	0.257	0.171	0.000	0.309
CHELPG
AIM
ESP

	x	y	z
x	9.812	-1.319	0.000
y	-1.319	18.139	0.000
z	0.000	0.000	7.001

<r²>	257.977
(<r²>)^1/2	16.062

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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